N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzamide

• ChemBase编号: 759863
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1ccc(CN2Cc3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCc2c(C1)cccc2)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C21H23N5O/c1-15-22-21(24-25(15)2)23-20(27)18-9-7-16(8-10-18)13-26-12-11-17-5-3-4-6-19(17)14-26/h3-10H,11-14H2,1-2H3,(H,23,24,27)
• InChIKey: RGCHLMSSHWEGFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.993202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84953153
• LogD (pH = 7.4): 2.6132271
• Log P: 3.3140802
• 摩尔折射率: 120.5206 cm^3
• 极化性: 40.06324 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4