2-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 435388
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C18H17N3O3/c22-16-12-20(10-13-4-1-2-5-15(13)16)18(23)17-7-6-14(24-17)11-21-9-3-8-19-21/h1-9,16,22H,10-12H2
• InChIKey: CUHOQESKGYZVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.033936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2490666
• LogD (pH = 7.4): 1.249183
• Log P: 1.2491846
• 摩尔折射率: 99.8439 cm^3
• 极化性: 33.220024 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.22
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 3