(3R)-3-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 713567
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(nc(n1)C)[C@@H]1NCc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1[C@@H]1NCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H20N4O/c1-13-21-19(16-11-14-7-3-4-8-15(14)12-20-16)23(22-13)17-9-5-6-10-18(17)24-2/h3-10,16,20H,11-12H2,1-2H3/t16-/m1/s1
• InChIKey: AZAPHMLFONBVLQ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: (3R)-3-[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
• 别名: (3R)-3-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9083241
• LogD (pH = 7.4): 3.15794
• Log P: 3.2634988
• 摩尔折射率: 94.9239 cm^3
• 极化性: 36.653133 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 2.75
• LOG S: -2.88
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3