N'-(3-chloro-4-fluorophenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)propanediamide

• ChemBase编号: 819295
• 分子式: C14H14ClFN4O2
• 平均质量: 324.7379632
• 单一同位素质量: 324.07893161
• SMILES: C(=O)(CC(=O)Nc1cc(c(cc1)F)Cl)N(Cc1[nH]ncc1)C
• Canonical SMILES: O=C(CC(=O)N(Cc1ccn[nH]1)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H14ClFN4O2/c1-20(8-10-4-5-17-19-10)14(22)7-13(21)18-9-2-3-12(16)11(15)6-9/h2-6H,7-8H2,1H3,(H,17,19)(H,18,21)
• InChIKey: RIPYMPWHRXXKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)propanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-N-methyl-N-(2H-pyrazol-3-ylmethyl)propanediamide
• 别名: N'-(3-chloro-4-fluorophenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.728354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4388536
• LogD (pH = 7.4): 1.4389951
• Log P: 1.4389989
• 摩尔折射率: 82.0794 cm^3
• 极化性: 30.049217 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: 1.65
• LOG S: -2.98
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5