N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 562599
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(n2ncc(c2)NC(=O)Cc2cc(ccc2)C)ccc1)C1CC1
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C27H29N5O3/c1-18-4-2-5-19(10-18)11-25(33)30-22-15-29-32(17-22)24-7-3-6-21(13-24)27(35)28-14-20-12-26(34)31(16-20)23-8-9-23/h2-7,10,13,15,17,20,23H,8-9,11-12,14,16H2,1H3,(H,28,35)(H,30,33)
• InChIKey: FYTHCGFFQACHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.664943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3169022
• LogD (pH = 7.4): 2.316889
• Log P: 2.3169115
• 摩尔折射率: 135.4269 cm^3
• 极化性: 50.96124 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -6.78
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8