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

• ChemBase编号: 846780
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c12c(nn(c1CCN(C2)Cc1nc(c[nH]1)C)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1[nH]cc(n1)C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H32N6O/c1-14(2)11-27-18-8-9-26(13-19-22-10-15(3)23-19)12-17(18)20(25-27)21(28)24-16-6-4-5-7-16/h10,14,16H,4-9,11-13H2,1-3H3,(H,22,23)(H,24,28)
• InChIKey: KDHHIDXAUPAPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-[(4-methyl-1H-imidazol-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: 13.802072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.23688
• LogD (pH = 7.4): 1.919433
• Log P: 1.9434023
• 摩尔折射率: 122.048 cm^3
• 极化性: 42.00133 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.77
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5