1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase编号: 384860
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1[nH]c(c(c1CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-13(2)20-21-16(12)5-6-19(23)22-8-7-14-9-17(24-3)18(25-4)10-15(14)11-22/h9-10H,5-8,11H2,1-4H3,(H,20,21)
• InChIKey: AKTVAGSFLHINIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• 别名: 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.035835
• LogD (pH = 7.4): 2.036071
• Log P: 2.0360742
• 摩尔折射率: 97.8853 cm^3
• 极化性: 36.823505 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.92
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5