2-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 409057
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H19N3O2S/c1-12-3-6-18(24-12)16-10-17(21-20-16)19(23)22-8-7-13-9-15(25-2)5-4-14(13)11-22/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: NRJAEQCRXVPYCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.661508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1805923
• LogD (pH = 7.4): 3.1583116
• Log P: 3.1808858
• 摩尔折射率: 101.4806 cm^3
• 极化性: 38.83526 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.82
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3