N-[(3R,5S)-1-(cyclopentylmethyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 607140
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CC2CCCC2)C(=O)N(CC)CC)n(ncc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC1CCCC1)NC(=O)c1ccnn1C)CC
• InChI: InChI=1S/C20H33N5O2/c1-4-24(5-2)20(27)18-12-16(14-25(18)13-15-8-6-7-9-15)22-19(26)17-10-11-21-23(17)3/h10-11,15-16,18H,4-9,12-14H2,1-3H3,(H,22,26)/t16-,18+/m1/s1
• InChIKey: CREKBFBQZUYORV-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(cyclopentylmethyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(cyclopentylmethyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: (4R)-1-(cyclopentylmethyl)-N,N-diethyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.533016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4391155
• LogD (pH = 7.4): 0.32980955
• Log P: 1.0759494
• 摩尔折射率: 117.4864 cm^3
• 极化性: 40.6517 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.42
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7