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

• ChemBase编号: 698570
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H19F3N4O/c1-23-9-12-6-4-3-5-11(12)7-13(23)10-24(2)16(25)14-8-15(22-21-14)17(18,19)20/h3-6,8,13H,7,9-10H2,1-2H3,(H,21,22)
• InChIKey: ZOZCQRPOGYENBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.409486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5467234
• LogD (pH = 7.4): 2.1643736
• Log P: 2.3081489
• 摩尔折射率: 89.7079 cm^3
• 极化性: 32.514736 Å^3
• 极化表面积: 52.23 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: 1.69
• LOG S: -3.21
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4