5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyridine

• ChemBase编号: 417785
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)c1ncc(c2nc(no2)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H17N5O/c1-12-21-19(25-23-12)13-6-7-18(20-10-13)24-9-8-17-15(11-24)14-4-2-3-5-16(14)22-17/h2-7,10,22H,8-9,11H2,1H3
• InChIKey: JVZWGYPLELEKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyridine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyridine
• 别名: 2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.907616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4274426
• LogD (pH = 7.4): 3.5022552
• Log P: 3.5033019
• 摩尔折射率: 107.9819 cm^3
• 极化性: 37.235783 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.35
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 2