4-chloro-1-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 667888
• 分子式: C18H20ClF3N4O
• 平均质量: 400.8258096
• 单一同位素质量: 400.12777362
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1n(C)nc(c1Cl)C(F)(F)F)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H20ClF3N4O/c1-11(9-26-8-7-12-5-3-4-6-13(12)10-26)23-17(27)15-14(19)16(18(20,21)22)24-25(15)2/h3-6,11H,7-10H2,1-2H3,(H,23,27)
• InChIKey: BJUWVZPRLWYBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.128364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3070332
• LogD (pH = 7.4): 3.00455
• Log P: 3.462748
• 摩尔折射率: 109.5806 cm^3
• 极化性: 36.201214 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5