N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 591481
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)C(CC)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C(CC)C)Cc1ccccc1F)C
• InChI: InChI=1S/C19H26FN3O/c1-5-11-22-13-17(15(4)21-22)19(24)23(14(3)6-2)12-16-9-7-8-10-18(16)20/h7-10,13-14H,5-6,11-12H2,1-4H3
• InChIKey: KTLQQDODINBWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-methyl-1-propyl-N-(sec-butyl)pyrazole-4-carboxamide
• 别名: N-(sec-butyl)-N-(2-fluorobenzyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8727458
• LogD (pH = 7.4): 3.8728776
• Log P: 3.8728793
• 摩尔折射率: 106.2177 cm^3
• 极化性: 35.635826 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7