N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 563945
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(C(CN(C(=O)CCCn2ncnc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCCn1cncn1)C
• InChI: InChI=1S/C18H25N5O/c1-21-11-16-7-4-3-6-15(16)10-17(21)12-22(2)18(24)8-5-9-23-14-19-13-20-23/h3-4,6-7,13-14,17H,5,8-12H2,1-2H3
• InChIKey: OBUQNTRLWVNRGJ-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]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1315176
• LogD (pH = 7.4): 0.6116657
• Log P: 1.2014263
• 摩尔折射率: 106.9016 cm^3
• 极化性: 36.26363 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6