2-{2-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 702271
• 分子式: C25H21N5OS
• 平均质量: 439.53214
• 单一同位素质量: 439.14668132
• SMILES: c12C(N(C(=O)c3cc(n[nH]3)c3sc(cc3)C)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H21N5OS/c1-15-9-10-22(32-15)20-14-21(29-28-20)25(31)30-13-11-17-16-6-2-3-7-18(16)27-23(17)24(30)19-8-4-5-12-26-19/h2-10,12,14,24,27H,11,13H2,1H3,(H,28,29)
• InChIKey: RCMCDTWLHMHNQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC传统名: 2-{2-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• 别名: 2-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 8.948456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.529229
• LogD (pH = 7.4): 4.522979
• Log P: 4.5348616
• 摩尔折射率: 125.7701 cm^3
• 极化性: 49.651295 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 4.34
• LOG S: -7.76
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3