3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 678096
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN2Cc3c(CC2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCc2c(C1)cccc2)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H26N4O/c1-16-22(17(2)26(3)25-16)24-23(28)20-10-6-7-18(13-20)14-27-12-11-19-8-4-5-9-21(19)15-27/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,28)
• InChIKey: GIEQCEMHFLXNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(trimethylpyrazol-4-yl)benzamide
• 别名: 3-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.547585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4196017
• LogD (pH = 7.4): 3.1026368
• Log P: 3.5296805
• 摩尔折射率: 126.701 cm^3
• 极化性: 42.713757 Å^3
• 极化表面积: 50.16 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: 2.3
• LOG S: -3.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4