N-[(3S,4R)-1-(1-ethyl-1H-pyrazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 467355
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)C3CC3)C2)c2ccc(cc2)C)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-3-25-19(10-11-22-25)21(27)24-12-17(15-6-4-14(2)5-7-15)18(13-24)23-20(26)16-8-9-16/h4-7,10-11,16-18H,3,8-9,12-13H2,1-2H3,(H,23,26)/t17-,18+/m0/s1
• InChIKey: LFOMMMPYHDDNRW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1-ethyl-1H-pyrazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.342427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8523031
• LogD (pH = 7.4): 1.852317
• Log P: 1.8523172
• 摩尔折射率: 115.3713 cm^3
• 极化性: 39.426006 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.41
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5