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

• ChemBase编号: 786830
• 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(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)ccc(c2)SC
• InChI: InChI=1S/C17H21N3OS/c1-3-4-14-10-16(19-18-14)17(21)20-8-7-12-9-15(22-2)6-5-13(12)11-20/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,18,19)
• InChIKey: CITIAXBTGVWUBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.763657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1643326
• LogD (pH = 7.4): 3.1626453
• Log P: 3.1644769
• 摩尔折射率: 92.9952 cm^3
• 极化性: 34.68685 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.4
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4