4-chloro-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 748444
• 分子式: C17H26ClN5O2
• 平均质量: 367.87364
• 单一同位素质量: 367.17750278
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCC=C(C)C)C(=O)NCC)c(c[nH]n1)Cl
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC=C(C)C)NC(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C17H26ClN5O2/c1-4-19-16(24)14-8-12(10-23(14)7-5-6-11(2)3)21-17(25)15-13(18)9-20-22-15/h6,9,12,14H,4-5,7-8,10H2,1-3H3,(H,19,24)(H,20,22)(H,21,25)/t12-,14-/m0/s1
• InChIKey: QNTBFBFKGSVZOV-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.218149
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.24443485
• LogD (pH = 7.4): 1.2190093
• Log P: 1.4218758
• 摩尔折射率: 99.9096 cm^3
• 极化性: 37.643993 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: 0.92
• LOG S: -2.67
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7