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

• ChemBase编号: 609764
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1ccccc1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C27H31N5O2/c33-25-13-16-31(18-14-28-25)27(34)26-23-20-30(19-22-9-5-2-6-10-22)15-12-24(23)32(29-26)17-11-21-7-3-1-4-8-21/h1-10H,11-20H2,(H,28,33)
• InChIKey: PYNNUFVBWKMTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-benzyl-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-benzyl-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[5-benzyl-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: 14.076268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.770542
• LogD (pH = 7.4): 2.249706
• Log P: 2.4553456
• 摩尔折射率: 144.8155 cm^3
• 极化性: 50.45815 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: 2.59
• LOG S: -3.68
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6