N-[(3S,4R)-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 465815
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)C(C)C)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-12(2)17-10-24(11-18(17)22-14(4)25)20(26)16-9-21-23-19(16)15-7-5-6-13(3)8-15/h5-9,12,17-18H,10-11H2,1-4H3,(H,21,23)(H,22,25)/t17-,18+/m0/s1
• InChIKey: YFGBXSXSUDCAFK-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.803195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3028665
• LogD (pH = 7.4): 2.3027246
• Log P: 2.3028953
• 摩尔折射率: 101.9488 cm^3
• 极化性: 39.741165 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: 1.23
• LOG S: -2.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4