N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 386546
• 分子式: C21H32N6O2S
• 平均质量: 432.58278
• 单一同位素质量: 432.23074529
• SMILES: c12c(nn(c1CCN(C2)Cc1nccs1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1nccs1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C21H32N6O2S/c1-3-26-8-4-5-16(26)13-23-21(28)20-17-14-25(15-19-22-7-12-30-19)9-6-18(17)27(24-20)10-11-29-2/h7,12,16H,3-6,8-11,13-15H2,1-2H3,(H,23,28)
• InChIKey: YQQFDGLOMILHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-(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: 14.089652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3678765
• LogD (pH = 7.4): -0.2733511
• Log P: 0.7843313
• 摩尔折射率: 130.5751 cm^3
• 极化性: 45.28973 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.77
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7