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

• ChemBase编号: 353116
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C(=O)C1C(C1)(CC)CC)C2)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C28H37N5O3/c1-3-28(4-2)18-22(28)26(35)32-14-11-23-21(19-32)25(27(36)31-15-12-24(34)29-13-17-31)30-33(23)16-10-20-8-6-5-7-9-20/h5-9,22H,3-4,10-19H2,1-2H3,(H,29,34)
• InChIKey: CUICCNNMGWVBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,2-diethylcyclopropanecarbonyl)-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-(2,2-diethylcyclopropanecarbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[5-[(2,2-diethylcyclopropyl)carbonyl]-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: 13.886245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.213765
• LogD (pH = 7.4): 2.2137663
• Log P: 2.2137666
• 摩尔折射率: 150.099 cm^3
• 极化性: 52.802715 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.87
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5