N-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 705341
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C)Cl)C
• InChI: InChI=1S/C20H27ClN4O/c1-5-18-17(20(21)24(4)23-18)11-25-10-16(19(12-25)22-14(3)26)15-8-6-13(2)7-9-15/h6-9,16,19H,5,10-12H2,1-4H3,(H,22,26)/t16-,19+/m0/s1
• InChIKey: AWIDWLBCAZLVLO-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.009175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41335022
• LogD (pH = 7.4): 2.117331
• Log P: 2.5900776
• 摩尔折射率: 117.0412 cm^3
• 极化性: 40.655766 Å^3
• 极化表面积: 50.16 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: 2.95
• LOG S: -4.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5