2-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 516377
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N2Cc3c(cc(SC)cc3)CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCc2c(C1)ccc(c2)SC
• InChI: InChI=1S/C17H21N3OS/c1-4-15-11(2)16(19-18-15)17(21)20-8-7-12-9-14(22-3)6-5-13(12)10-20/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: UREKVGSFRUXHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 11.68994
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2332168
• LogD (pH = 7.4): 3.2333064
• Log P: 3.2333295
• 摩尔折射率: 93.4354 cm^3
• 极化性: 34.609947 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.35
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3