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

• ChemBase编号: 355709
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H21F3N4O/c1-24-15(12-16(23-24)18(19,20)21)17(26)22-9-5-11-25-10-4-7-13-6-2-3-8-14(13)25/h2-3,6,8,12H,4-5,7,9-11H2,1H3,(H,22,26)
• InChIKey: IMJXOHXDQUHMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.035168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.822002
• LogD (pH = 7.4): 3.1081054
• Log P: 3.113304
• 摩尔折射率: 105.7093 cm^3
• 极化性: 33.834034 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.88
• LOG S: -4.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6