N'-(3-chloro-4-fluorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]propanediamide

• ChemBase编号: 752433
• 分子式: C16H16ClFN4O2
• 平均质量: 350.7752432
• 单一同位素质量: 350.09458167
• SMILES: c1([nH]nc(c1)CNC(=O)CC(=O)Nc1cc(c(cc1)F)Cl)C1CC1
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)F)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H16ClFN4O2/c17-12-5-10(3-4-13(12)18)20-16(24)7-15(23)19-8-11-6-14(22-21-11)9-1-2-9/h3-6,9H,1-2,7-8H2,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: FCTFLZIVSUFPPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.226243
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.000002
• LogD (pH = 7.4): 2.000117
• Log P: 2.0001245
• 摩尔折射率: 89.1261 cm^3
• 极化性: 32.91214 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.56
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6