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

• ChemBase编号: 450093
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(C)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c1-17(2)27-12-9-20-19(16-27)22(23(30)26-13-10-21(29)24-11-15-26)25-28(20)14-8-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3,(H,24,29)
• InChIKey: YEPPHXUCICDQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[5-isopropyl-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[5-isopropyl-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): -0.49826944
• LogD (pH = 7.4): 1.1437018
• Log P: 1.5042554
• 摩尔折射率: 129.3703 cm^3
• 极化性: 44.55353 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.44
• LOG S: -2.72
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4