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

• ChemBase编号: 565679
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)CCCc1ccccc1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CCCc1ccccc1)CC2)CCc1ccccc1
• InChI: InChI=1S/C29H35N5O2/c35-27-15-19-33(21-16-30-27)29(36)28-25-22-32(17-7-12-23-8-3-1-4-9-23)18-14-26(25)34(31-28)20-13-24-10-5-2-6-11-24/h1-6,8-11H,7,12-22H2,(H,30,35)
• InChIKey: GWUQESMZTORGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-(3-phenylpropyl)-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-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[1-(2-phenylethyl)-5-(3-phenylpropyl)-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: 14.058729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7679259
• LogD (pH = 7.4): 2.526043
• Log P: 3.1885755
• 摩尔折射率: 154.1715 cm^3
• 极化性: 54.06843 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.62
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8