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

• ChemBase编号: 600943
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H24N4O3/c1-12(25)21-19-11-24(10-16(19)13-5-7-15(27-2)8-6-13)20(26)18-9-17(22-23-18)14-3-4-14/h5-9,14,16,19H,3-4,10-11H2,1-2H3,(H,21,25)(H,22,23)/t16-,19+/m0/s1
• InChIKey: HWJCCLYLPBZZAE-QFBILLFUSA-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-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.68549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8319936
• LogD (pH = 7.4): 0.8299198
• Log P: 0.8321107
• 摩尔折射率: 101.4202 cm^3
• 极化性: 38.35899 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.21
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5