(3R)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 474431
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(cn(nc1)C)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O/c1-3-21(12-13-9-19-20(2)11-13)17(22)16-8-14-6-4-5-7-15(14)10-18-16/h4-7,9,11,16,18H,3,8,10,12H2,1-2H3/t16-/m1/s1
• InChIKey: OSMSTZCFHUDFOG-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9333412
• LogD (pH = 7.4): 0.7916549
• Log P: 1.4109734
• 摩尔折射率: 98.3257 cm^3
• 极化性: 33.379047 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4