1-methyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-(thiophen-2-yl)-1H-pyrazole

• ChemBase编号: 486263
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(c1nn(c(c1)c1cccs1)C)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H18N4OS/c1-23-18(19-7-4-10-26-19)11-17(22-23)20(25)24-9-8-16-14(12-24)13-5-2-3-6-15(13)21-16/h2-7,10-11,21H,8-9,12H2,1H3
• InChIKey: UBAJEBISQJAYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-(thiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 1-methyl-3-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-(thiophen-2-yl)pyrazole
• 别名: 2-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.514096
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9837458
• LogD (pH = 7.4): 2.9837465
• Log P: 2.9837465
• 摩尔折射率: 114.3614 cm^3
• 极化性: 40.945652 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.32
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2