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

• ChemBase编号: 528532
• 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)C(CC)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: CCC(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCNC(=O)CC1)C
• InChI: InChI=1S/C24H33N5O2/c1-3-18(2)28-13-10-21-20(17-28)23(24(31)27-14-11-22(30)25-12-16-27)26-29(21)15-9-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,25,30)
• InChIKey: PXSBJJKEEJRTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(butan-2-yl)-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-[1-(2-phenylethyl)-5-(sec-butyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[5-sec-butyl-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: 13.982349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27496243
• LogD (pH = 7.4): 1.4614712
• Log P: 2.0267777
• 摩尔折射率: 133.8943 cm^3
• 极化性: 46.3934 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: 1.97
• LOG S: -3.04
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5