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

• ChemBase编号: 570312
• 分子式: C22H24N6O3S
• 平均质量: 452.52936
• 单一同位素质量: 452.16305966
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)OC)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C22H24N6O3S/c1-31-21-15(3-2-7-24-21)22(30)27-9-6-17-16(13-27)19(26-28(17)12-14-4-5-14)20(29)25-11-18-23-8-10-32-18/h2-3,7-8,10,14H,4-6,9,11-13H2,1H3,(H,25,29)
• InChIKey: QPIFDKCIDCLDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-methoxypyridine-3-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-(2-methoxypyridine-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(2-methoxy-3-pyridinyl)carbonyl]-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: 13.700171
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0707896
• LogD (pH = 7.4): 1.0710462
• Log P: 1.0710497
• 摩尔折射率: 131.0562 cm^3
• 极化性: 44.69556 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -6.12
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6