1-methyl-5-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase编号: 496468
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: N1(C(=O)c2n(ncc2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccnn1C
• InChI: InChI=1S/C23H22N4OS/c1-26-20(11-13-24-26)23(28)27-14-12-18-17-5-3-4-6-19(17)25-21(18)22(27)15-7-9-16(29-2)10-8-15/h3-11,13,22,25H,12,14H2,1-2H3
• InChIKey: KWVUNCOTKLMBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-5-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazole
• 别名: 2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1-[4-(methylthio)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180021
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.814667
• LogD (pH = 7.4): 3.8146813
• Log P: 3.8146815
• 摩尔折射率: 129.6386 cm^3
• 极化性: 45.817116 Å^3
• 极化表面积: 53.92 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: 3.82
• LOG S: -6.46
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2