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

• ChemBase编号: 478172
• 分子式: C18H22ClFN4O2
• 平均质量: 380.8442832
• 单一同位素质量: 380.14153186
• SMILES: n1c(cc([nH]1)CCC)CN(C(=O)CCC(=O)Nc1cc(c(cc1)F)Cl)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CCC(=O)Nc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C18H22ClFN4O2/c1-3-4-13-9-14(23-22-13)11-24(2)18(26)8-7-17(25)21-12-5-6-16(20)15(19)10-12/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: UWXXEVZDIJBITO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6996152
• LogD (pH = 7.4): 2.6997545
• Log P: 2.6997564
• 摩尔折射率: 100.5036 cm^3
• 极化性: 37.27286 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.74
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8