2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 502398
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2ccc(o2)c2cc[nH]n2)Cc2c1cccc2
• InChI: InChI=1S/C17H17N3O2/c21-16-11-20(9-12-3-1-2-4-14(12)16)10-13-5-6-17(22-13)15-7-8-18-19-15/h1-8,16,21H,9-11H2,(H,18,19)
• InChIKey: DILDPEKZBZRDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.021079458
• LogD (pH = 7.4): 1.6843293
• Log P: 2.0775156
• 摩尔折射率: 84.4504 cm^3
• 极化性: 33.33584 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.14944
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.62
• LOG S: -1.48
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4