2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 639966
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-18-10-15-8-9-24(13-16(15)11-19(18)27-2)21(25)17-12-22-23-20(17)14-6-4-3-5-7-14/h10-12,14H,3-9,13H2,1-2H3,(H,22,23)
• InChIKey: SFVLVPWKRWOUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 11.171845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2692032
• LogD (pH = 7.4): 3.2692394
• Log P: 3.2693138
• 摩尔折射率: 105.2595 cm^3
• 极化性: 39.644176 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.54
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4