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

• ChemBase编号: 732447
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nn(cc1)C)C(=O)N[C@@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)NC(=O)c1ccn(n1)C
• InChI: InChI=1S/C19H31N5O2/c1-3-20-19(26)17-11-15(21-18(25)16-9-10-23(2)22-16)13-24(17)12-14-7-5-4-6-8-14/h9-10,14-15,17H,3-8,11-13H2,1-2H3,(H,20,26)(H,21,25)/t15-,17+/m1/s1
• InChIKey: BKPSQXXNMXVJRL-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.231155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8669302
• LogD (pH = 7.4): 0.8628739
• Log P: 1.4058832
• 摩尔折射率: 112.1926 cm^3
• 极化性: 38.816757 Å^3
• 极化表面积: 79.26 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: 0.3
• LOG S: -3.4
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6