1-[5-(2-methylpropyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 752228
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)CC(C)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: CC(CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCNC(=O)CC1)C
• InChI: InChI=1S/C24H33N5O2/c1-18(2)16-27-12-9-21-20(17-27)23(24(31)28-13-10-22(30)25-11-15-28)26-29(21)14-8-19-6-4-3-5-7-19/h3-7,18H,8-17H2,1-2H3,(H,25,30)
• InChIKey: DUGLYOGHOGHEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylpropyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[5-(2-methylpropyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[5-isobutyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.058728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39643142
• LogD (pH = 7.4): 1.3538283
• Log P: 1.9751756
• 摩尔折射率: 133.9471 cm^3
• 极化性: 46.393402 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.06
• LOG S: -3.17
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5