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

• ChemBase编号: 483422
• 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(C)C)(C)C)C2)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)C1C(C1(C)C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C28H37N5O3/c1-27(2)24(28(27,3)4)26(36)32-14-11-21-20(18-32)23(25(35)31-15-12-22(34)29-13-17-31)30-33(21)16-10-19-8-6-5-7-9-19/h5-9,24H,10-18H2,1-4H3,(H,29,34)
• InChIKey: JUHHKTJRUXCGEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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-(2,2,3,3-tetramethylcyclopropanecarbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-({1-(2-phenylethyl)-5-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-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): 1.9116938
• LogD (pH = 7.4): 1.9116952
• Log P: 1.9116955
• 摩尔折射率: 149.9207 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.72
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5