3-{4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase编号: 617380
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(cn(nc1)CCC(=O)O)CN1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-23-16-3-2-15-12-19(6-4-14(15)8-16)10-13-9-18-20(11-13)7-5-17(21)22/h2-3,8-9,11H,4-7,10,12H2,1H3,(H,21,22)
• InChIKey: GSDAIVNKTQCOBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7531397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0531887
• LogD (pH = 7.4): -1.1735468
• Log P: -1.0530659
• 摩尔折射率: 98.6735 cm^3
• 极化性: 33.372868 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.57
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6