2-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 562321
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1cc(n(n1)C)c1cccs1)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C18H17N3O2S/c1-20-15(17-7-4-8-24-17)9-14(19-20)18(23)21-10-12-5-2-3-6-13(12)16(22)11-21/h2-9,16,22H,10-11H2,1H3
• InChIKey: LGNDVNKGNDLVMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.274688
• LogD (pH = 7.4): 2.2746885
• Log P: 2.2746887
• 摩尔折射率: 104.4945 cm^3
• 极化性: 36.34364 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.53
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2