(2S)-1-({3-[(1-cyclopentyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 563442
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)c1cc(CN2[C@H](C(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cccc(c1)C(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C21H27N5O2/c22-20(27)18-9-4-12-25(18)14-15-5-3-6-16(13-15)21(28)24-19-10-11-23-26(19)17-7-1-2-8-17/h3,5-6,10-11,13,17-18H,1-2,4,7-9,12,14H2,(H2,22,27)(H,24,28)/t18-/m0/s1
• InChIKey: AKVJUTONYDPBBK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({3-[(1-cyclopentyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({3-[(2-cyclopentylpyrazol-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S)-1-(3-{[(1-cyclopentyl-1H-pyrazol-5-yl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.953279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79912484
• LogD (pH = 7.4): 2.058903
• Log P: 2.1671748
• 摩尔折射率: 119.8972 cm^3
• 极化性: 41.200645 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.64
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6