2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 679772
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(nn(c1C)C)C)C(N1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)O
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(c1c(C)nn(c1C)C)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-11-17(12(2)21(3)20-11)18(19(23)24)22-7-6-13-8-15(25-4)16(26-5)9-14(13)10-22/h8-9,18H,6-7,10H2,1-5H3,(H,23,24)
• InChIKey: KROZHZPVKWCESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)(trimethylpyrazol-4-yl)acetic acid
• 别名: (6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.935412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9114652
• LogD (pH = 7.4): -0.9828977
• Log P: -0.91159695
• 摩尔折射率: 109.9238 cm^3
• 极化性: 37.50974 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.69
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5