1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 313580
• 分子式: C21H20N6OS
• 平均质量: 404.4881
• 单一同位素质量: 404.14193029
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)C(=O)Cn1nnnc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C21H20N6OS/c1-29-15-8-6-14(7-9-15)21-20-17(16-4-2-3-5-18(16)23-20)10-11-27(21)19(28)12-26-13-22-24-25-26/h2-9,13,21,23H,10-12H2,1H3
• InChIKey: YGVMYRGJYLESFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-[4-(methylthio)phenyl]-2-(1H-tetrazol-1-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6666865
• LogD (pH = 7.4): 2.6666865
• Log P: 2.6666865
• 摩尔折射率: 127.1627 cm^3
• 极化性: 44.342545 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.89
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3