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

• ChemBase编号: 775680
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1c(n[nH]c1CCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C)Cl
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCc1[nH]nc(n1)Cl)C
• InChI: InChI=1S/C17H22ClN5O/c1-22-10-13-6-4-3-5-12(13)9-14(22)11-23(2)16(24)8-7-15-19-17(18)21-20-15/h3-6,14H,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: YRSOKLJSNJPOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.491476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40149295
• LogD (pH = 7.4): 1.2995443
• Log P: 1.5466106
• 摩尔折射率: 96.9792 cm^3
• 极化性: 36.446617 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5