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

• ChemBase编号: 356981
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(CN(C(=O)c2ccc(c3nc[nH]n3)cc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C21H23N5O/c1-25-12-18-6-4-3-5-17(18)11-19(25)13-26(2)21(27)16-9-7-15(8-10-16)20-22-14-23-24-20/h3-10,14,19H,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: SJEYPSYSISHZKT-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-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.448308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.879909
• LogD (pH = 7.4): 2.5757797
• Log P: 2.8804076
• 摩尔折射率: 118.8139 cm^3
• 极化性: 40.802868 Å^3
• 极化表面积: 65.12 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: 2.25
• LOG S: -3.76
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4