2-ethyl-N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 846157
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(NC(=O)C2N(Cc3c(C2)cccc3)CC)c(cnn1CC)C
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)Nc1c(C)cnn1CC
• InChI: InChI=1S/C18H24N4O/c1-4-21-12-15-9-7-6-8-14(15)10-16(21)18(23)20-17-13(3)11-19-22(17)5-2/h6-9,11,16H,4-5,10,12H2,1-3H3,(H,20,23)
• InChIKey: WVAARNDVGYYSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-ethyl-4-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-ethyl-N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.625053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6012594
• LogD (pH = 7.4): 2.744463
• Log P: 2.8229609
• 摩尔折射率: 104.7126 cm^3
• 极化性: 35.13783 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: 2.12
• LOG S: -3.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4