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

• ChemBase编号: 597960
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1ccc(cc1)OC)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C28H33N5O3/c1-36-23-9-7-22(8-10-23)19-31-15-12-25-24(20-31)27(28(35)32-16-13-26(34)29-14-18-32)30-33(25)17-11-21-5-3-2-4-6-21/h2-10H,11-20H2,1H3,(H,29,34)
• InChIKey: MFQDZGBLYPNPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one
• 别名: 1-{[5-(4-methoxybenzyl)-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: 14.0874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91430926
• LogD (pH = 7.4): 2.1857817
• Log P: 2.2976742
• 摩尔折射率: 151.2787 cm^3
• 极化性: 52.977894 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.52
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6