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

• ChemBase编号: 349230
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)C3CC3)C2)c2ccc(cc2)C)cc(n[nH]1)C1CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H26N4O2/c1-13-2-4-14(5-3-13)17-11-26(12-20(17)23-21(27)16-8-9-16)22(28)19-10-18(24-25-19)15-6-7-15/h2-5,10,15-17,20H,6-9,11-12H2,1H3,(H,23,27)(H,24,25)/t17-,20+/m0/s1
• InChIKey: OVMFMMMZQSKLHD-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.68549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2828825
• LogD (pH = 7.4): 2.2808087
• Log P: 2.2829995
• 摩尔折射率: 107.3974 cm^3
• 极化性: 40.540474 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.3
• LOG S: -3.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5