2-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 656732
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(C(=O)N2C(c3c(CC2)ccc(c3)OC)C)c(cn(n1)C)Cl
• Canonical SMILES: COc1ccc2c(c1)C(C)N(CC2)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C16H18ClN3O2/c1-10-13-8-12(22-3)5-4-11(13)6-7-20(10)16(21)15-14(17)9-19(2)18-15/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: MKIIYQWNHBSNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(4-chloro-1-methylpyrazole-3-carbonyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7122583
• LogD (pH = 7.4): 2.7122586
• Log P: 2.7122586
• 摩尔折射率: 97.0702 cm^3
• 极化性: 32.428215 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2