6,7-dimethoxy-2-(3-propyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 738775
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H23N3O3/c1-4-5-14-10-15(20-19-14)18(22)21-7-6-12-8-16(23-2)17(24-3)9-13(12)11-21/h8-10H,4-7,11H2,1-3H3,(H,19,20)
• InChIKey: PIYCSXFVXGQZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(3-propyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-(5-propyl-2H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.763656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.220773
• LogD (pH = 7.4): 2.2190857
• Log P: 2.2209172
• 摩尔折射率: 93.1627 cm^3
• 极化性: 34.855663 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.99
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5