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

• ChemBase编号: 735920
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1c([nH]nc1C)C)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4O/c1-4-23-12-16-8-6-5-7-15(16)11-18(23)19(24)20-10-9-17-13(2)21-22-14(17)3/h5-8,18H,4,9-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: WMKAVMCSNOVZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.011706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2536448
• LogD (pH = 7.4): 1.8071592
• Log P: 2.066262
• 摩尔折射率: 98.0039 cm^3
• 极化性: 36.987553 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.58
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5