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

• ChemBase编号: 335305
• 分子式: C23H23N7O2S
• 平均质量: 461.53942
• 单一同位素质量: 461.16339401
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C23H23N7O2S/c31-22(25-11-20-24-7-10-33-20)21-16-13-29(9-6-18(16)30(27-21)12-15-4-5-15)23(32)17-14-28-8-2-1-3-19(28)26-17/h1-3,7-8,10,14-15H,4-6,9,11-13H2,(H,25,31)
• InChIKey: KKCXVRNJUZPKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{imidazo[1,2-a]pyridine-2-carbonyl}-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-{imidazo[1,2-a]pyridine-2-carbonyl}-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-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): 1.0194137
• LogD (pH = 7.4): 1.0240304
• Log P: 1.0240898
• 摩尔折射率: 135.9428 cm^3
• 极化性: 46.01156 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: 1.17
• LOG S: -6.55
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 6