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

• ChemBase编号: 649063
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(=O)Cc1sccc1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cccs1)CCc1ccccc1
• InChI: InChI=1S/C26H29N5O3S/c32-23-10-13-29(15-11-27-23)26(34)25-21-18-30(24(33)17-20-7-4-16-35-20)12-9-22(21)31(28-25)14-8-19-5-2-1-3-6-19/h1-7,16H,8-15,17-18H2,(H,27,32)
• InChIKey: NRLKHMHTGJVRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-[2-(thiophen-2-yl)acetyl]-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-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[1-(2-phenylethyl)-5-(2-thienylacetyl)-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): 1.7049873
• LogD (pH = 7.4): 1.7049879
• Log P: 1.704988
• 摩尔折射率: 146.0859 cm^3
• 极化性: 50.75328 Å^3
• 极化表面积: 87.54 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: 2.81
• LOG S: -4.46
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6