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

• ChemBase编号: 533431
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c(nc1C)CC)C)C(=O)NC1CCCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-4-18-21-13(2)16(23-18)12-26-10-9-17-15(11-26)19(24-25(17)3)20(27)22-14-7-5-6-8-14/h14H,4-12H2,1-3H3,(H,21,23)(H,22,27)
• InChIKey: KUNSGTXUZTVEDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.028704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.254312
• LogD (pH = 7.4): 1.2144301
• Log P: 1.3695344
• 摩尔折射率: 117.9219 cm^3
• 极化性: 40.08494 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -5.04
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4