1-(difluoromethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 855365
• 分子式: C16H17F2N3O
• 平均质量: 305.3224864
• 单一同位素质量: 305.13396862
• SMILES: c1(nn(cc1)C(F)F)C(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H17F2N3O/c1-20(15(22)13-9-10-21(19-13)16(17)18)14-8-4-6-11-5-2-3-7-12(11)14/h2-3,5,7,9-10,14,16H,4,6,8H2,1H3
• InChIKey: PHVUCBHGUVYYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-(difluoromethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7249727
• LogD (pH = 7.4): 3.724973
• Log P: 3.724973
• 摩尔折射率: 90.2645 cm^3
• 极化性: 29.28948 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3