5-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 668432
• 分子式: C23H22ClN7O2S
• 平均质量: 495.98448
• 单一同位素质量: 495.12442166
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cc(cc3)Cl)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C23H22ClN7O2S/c24-15-3-4-19-27-17(13-30(19)11-15)23(33)29-7-5-18-16(12-29)21(28-31(18)10-14-1-2-14)22(32)26-9-20-25-6-8-34-20/h3-4,6,8,11,13-14H,1-2,5,7,9-10,12H2,(H,26,32)
• InChIKey: ILPXHFVDDFFOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.700166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6237254
• LogD (pH = 7.4): 1.6280786
• Log P: 1.6281345
• 摩尔折射率: 140.7476 cm^3
• 极化性: 47.94349 Å^3
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -7.29
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 6