5-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 429516
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C20H31N5O2/c1-5-21-19(26)16-10-15(11-25(16)9-8-12(2)3)22-20(27)17-13(4)23-24-18(17)14-6-7-14/h8,14-16H,5-7,9-11H2,1-4H3,(H,21,26)(H,22,27)(H,23,24)/t15-,16-/m0/s1
• InChIKey: ONSRAIIHCOQBSX-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-5-methyl-2H-pyrazole-4-carboxamide
• 别名: (4S)-4-{[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]amino}-N-ethyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.97512
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.26588035
• LogD (pH = 7.4): 0.82912904
• Log P: 0.89802045
• 摩尔折射率: 107.6564 cm^3
• 极化性: 40.32832 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.88
• LOG S: -3.53
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7