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

• ChemBase编号: 503663
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)C3CC3)C2)c2ccc(cc2)C)[nH]nc(c1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-12-3-5-14(6-4-12)16-10-24(20(26)17-9-13(2)22-23-17)11-18(16)21-19(25)15-7-8-15/h3-6,9,15-16,18H,7-8,10-11H2,1-2H3,(H,21,25)(H,22,23)/t16-,18+/m0/s1
• InChIKey: ZNRCFCBWEQFSDW-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.84571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.50302
• LogD (pH = 7.4): 1.5016859
• Log P: 1.5032033
• 摩尔折射率: 99.9982 cm^3
• 极化性: 37.588177 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.37
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4