N-butyl-1-(difluoromethyl)-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 470203
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(Cc1cc(OC)ccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccnn1C(F)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H21F2N3O2/c1-3-4-10-21(12-13-6-5-7-14(11-13)24-2)16(23)15-8-9-20-22(15)17(18)19/h5-9,11,17H,3-4,10,12H2,1-2H3
• InChIKey: HFAFDNSQCNJQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-(difluoromethyl)-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-butyl-2-(difluoromethyl)-N-[(3-methoxyphenyl)methyl]pyrazole-3-carboxamide
• 别名: N-butyl-1-(difluoromethyl)-N-(3-methoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4365551
• LogD (pH = 7.4): 3.4365585
• Log P: 3.4365585
• 摩尔折射率: 98.669 cm^3
• 极化性: 32.621956 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.23
• LOG S: -4.42
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7