4-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 827295
• 分子式: C16H16ClF3N4O
• 平均质量: 372.7726496
• 单一同位素质量: 372.09647349
• SMILES: c1(c(c(n(n1)C)C(=O)NCCN1c2c(CC1)cccc2)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H16ClF3N4O/c1-23-13(12(17)14(22-23)16(18,19)20)15(25)21-7-9-24-8-6-10-4-2-3-5-11(10)24/h2-5H,6-9H2,1H3,(H,21,25)
• InChIKey: FCCSYOZGLKILJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.004899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2055001
• LogD (pH = 7.4): 3.212726
• Log P: 3.21282
• 摩尔折射率: 101.0477 cm^3
• 极化性: 32.230015 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4