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

• ChemBase编号: 638297
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1c(=O)[nH]c2c1cccc2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)CCn1c(=O)[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H28N6O3/c1-2-24-22(31)21-16-14-27(11-9-18(16)29(26-21)13-15-7-8-15)20(30)10-12-28-19-6-4-3-5-17(19)25-23(28)32/h3-6,15H,2,7-14H2,1H3,(H,24,31)(H,25,32)
• InChIKey: AWPXKBPSLXRHGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.879324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0268868
• LogD (pH = 7.4): 1.0268862
• Log P: 1.0268875
• 摩尔折射率: 132.6175 cm^3
• 极化性: 44.81982 Å^3
• 极化表面积: 99.57 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -5.71
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 6