4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 389065
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-21-13-3-2-11-8-18(5-4-10(11)6-13)9-12-7-16-17-14(12)15(19)20/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17)(H,19,20)
• InChIKey: PQBKRSUOBWKWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0763516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85942066
• LogD (pH = 7.4): -0.99392915
• Log P: -0.8608472
• 摩尔折射率: 79.5577 cm^3
• 极化性: 29.688066 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.14
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4