1-(cyclopropylmethyl)-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 391035
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c(nn(c1CCN(C2)Cc1c(nn(c1)C)C)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cn(nc1C)C)CC1CC1
• InChI: InChI=1S/C19H28N6O/c1-4-20-19(26)18-16-12-24(11-15-10-23(3)21-13(15)2)8-7-17(16)25(22-18)9-14-5-6-14/h10,14H,4-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: HBDBIKAHIXLMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2920817
• LogD (pH = 7.4): 0.87188
• Log P: 0.95494604
• 摩尔折射率: 125.2028 cm^3
• 极化性: 38.232895 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.49
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5