4-chloro-N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 670641
• 分子式: C14H15ClF3N5O
• 平均质量: 361.7500096
• 单一同位素质量: 361.09172247
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CN(C(=O)c1n(C)nc(c1Cl)C(F)(F)F)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C14H15ClF3N5O/c1-22(6-9-7-4-3-5-8(7)19-20-9)13(24)11-10(15)12(14(16,17)18)21-23(11)2/h3-6H2,1-2H3,(H,19,20)
• InChIKey: LZRFLXXMLAJWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N,1-dimethyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3163238
• LogD (pH = 7.4): 2.317093
• Log P: 2.3171027
• 摩尔折射率: 94.7521 cm^3
• 极化性: 29.816406 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.08
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3