1-(difluoromethyl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 558795
• 分子式: C14H17F2N3OS
• 平均质量: 313.3660864
• 单一同位素质量: 313.10603962
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1ccnn1C(F)F)Cc1cscc1)C
• InChI: InChI=1S/C14H17F2N3OS/c1-10(2)7-18(8-11-4-6-21-9-11)13(20)12-3-5-17-19(12)14(15)16/h3-6,9-10,14H,7-8H2,1-2H3
• InChIKey: UVQOBWJJQNTHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-isobutyl-N-(3-thienylmethyl)-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): 3.2950726
• LogD (pH = 7.4): 3.295076
• Log P: 3.295076
• 摩尔折射率: 89.1822 cm^3
• 极化性: 28.832727 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: 2.82
• LOG S: -3.9
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5