2-(5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 385430
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)Cc1nc(no1)c1ncccc1
• Canonical SMILES: CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C22H23N5O/c1-14(2)21-20-16(15-7-3-4-8-17(15)24-20)10-12-27(21)13-19-25-22(26-28-19)18-9-5-6-11-23-18/h3-9,11,14,21,24H,10,12-13H2,1-2H3
• InChIKey: ZMFDPTMQCJWXBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.742363
• LogD (pH = 7.4): 4.4167004
• Log P: 4.4378476
• 摩尔折射率: 119.7266 cm^3
• 极化性: 43.26159 Å^3
• 极化表面积: 70.84 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: 3.72
• LOG S: -4.35
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3