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

• ChemBase编号: 465663
• 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)C2CCCCC2)C(=O)N(CC)CC)n(ncc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCCC1)NC(=O)c1ccnn1C)CC
• InChI: InChI=1S/C20H33N5O2/c1-4-24(5-2)20(27)18-13-15(14-25(18)16-9-7-6-8-10-16)22-19(26)17-11-12-21-23(17)3/h11-12,15-16,18H,4-10,13-14H2,1-3H3,(H,22,26)/t15-,18+/m1/s1
• InChIKey: JJWJGSPYMGRNTJ-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.533013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3052541
• LogD (pH = 7.4): 0.463304
• Log P: 1.2055053
• 摩尔折射率: 117.3566 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.45
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6