2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 401124
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C27H29N5O3/c1-31(18-23-21-9-5-6-10-22(21)29-30-23)24(33)15-27(20-7-3-2-4-8-20)16-25(34)32(26(27)35)17-19-11-13-28-14-12-19/h2-4,7-8,11-14H,5-6,9-10,15-18H2,1H3,(H,29,30)
• InChIKey: XOCHZLAXULCRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9514608
• LogD (pH = 7.4): 2.0594046
• Log P: 2.061023
• 摩尔折射率: 131.9778 cm^3
• 极化性: 50.242126 Å^3
• 极化表面积: 99.26 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: 1.85
• LOG S: -5.09
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7