1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 546132
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(n1C)cccc2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(n1C)cccc2)CC1CC1
• InChI: InChI=1S/C22H28N6O/c1-3-23-22(29)21-16-13-27(11-10-18(16)28(25-21)12-15-8-9-15)14-20-24-17-6-4-5-7-19(17)26(20)2/h4-7,15H,3,8-14H2,1-2H3,(H,23,29)
• InChIKey: STIBJHVDAAFGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4082764
• LogD (pH = 7.4): 1.9640882
• Log P: 1.9788165
• 摩尔折射率: 124.8421 cm^3
• 极化性: 43.968555 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: 2.14
• LOG S: -5.05
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5