N-[(3-chlorophenyl)methyl]-1-methyl-3-(propan-2-yl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 861725
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)C(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN3O/c1-5-9-22(12-14-7-6-8-15(19)10-14)18(23)17-11-16(13(2)3)20-21(17)4/h6-8,10-11,13H,5,9,12H2,1-4H3
• InChIKey: GJVGCFLXLZWLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-methyl-3-(propan-2-yl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-5-isopropyl-2-methyl-N-propylpyrazole-3-carboxamide
• 别名: N-(3-chlorobenzyl)-3-isopropyl-1-methyl-N-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2017665
• LogD (pH = 7.4): 4.201839
• Log P: 4.20184
• 摩尔折射率: 106.1936 cm^3
• 极化性: 36.002438 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6