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

• ChemBase编号: 490832
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1nc2c(n1C)ccc(C(=O)N(CC1N(Cc3c(C1)cccc3)C)C)c2
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc2c(c1)nnn2C)C
• InChI: InChI=1S/C20H23N5O/c1-23-12-16-7-5-4-6-14(16)10-17(23)13-24(2)20(26)15-8-9-19-18(11-15)21-22-25(19)3/h4-9,11,17H,10,12-13H2,1-3H3
• InChIKey: ISQPZPCJRSZNIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46384618
• LogD (pH = 7.4): 2.1435695
• Log P: 2.565724
• 摩尔折射率: 113.7574 cm^3
• 极化性: 39.812077 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3