4-chloro-N-[(3S,5S)-1-(2-ethoxyethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 641070
• 分子式: C15H24ClN5O3
• 平均质量: 357.83576
• 单一同位素质量: 357.15676733
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCOCC)C(=O)NCC)c(c[nH]n1)Cl
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCOCC)NC(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C15H24ClN5O3/c1-3-17-14(22)12-7-10(9-21(12)5-6-24-4-2)19-15(23)13-11(16)8-18-20-13/h8,10,12H,3-7,9H2,1-2H3,(H,17,22)(H,18,20)(H,19,23)/t10-,12-/m0/s1
• InChIKey: SBMYXAKLGGKSAS-JQWIXIFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217823
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.909011
• LogD (pH = 7.4): 0.0301771
• Log P: 0.081801005
• 摩尔折射率: 91.8285 cm^3
• 极化性: 34.96657 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.5
• LOG S: -1.84
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8