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

• ChemBase编号: 609896
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)CC1CC1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)CC1CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N5O2/c30-22-10-13-28(15-11-25-22)24(31)23-20-17-27(16-19-6-7-19)12-9-21(20)29(26-23)14-8-18-4-2-1-3-5-18/h1-5,19H,6-17H2,(H,25,30)
• InChIKey: SVZUYLQKTLUVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[5-(cyclopropylmethyl)-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): -0.7153705
• LogD (pH = 7.4): 1.0027965
• Log P: 1.5114497
• 摩尔折射率: 132.1449 cm^3
• 极化性: 45.66778 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: 1.79
• LOG S: -3.04
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6