N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 479112
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1nn(c(n1)C)CCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCn1nnnc1C)C
• InChI: InChI=1S/C17H24N6O/c1-13-18-19-20-23(13)9-8-17(24)22(3)12-16-10-14-6-4-5-7-15(14)11-21(16)2/h4-7,16H,8-12H2,1-3H3
• InChIKey: BMDPWGQKLULFQO-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-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-methyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6587439
• LogD (pH = 7.4): 0.084198065
• Log P: 0.6739552
• 摩尔折射率: 105.9864 cm^3
• 极化性: 35.329517 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.92
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5