2-[2-(3-ethynylbenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 388031
• 分子式: C25H19N3O
• 平均质量: 377.43786
• 单一同位素质量: 377.15281224
• SMILES: c12C(N(C(=O)c3cc(C#C)ccc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H19N3O/c1-2-17-8-7-9-18(16-17)25(29)28-15-13-20-19-10-3-4-11-21(19)27-23(20)24(28)22-12-5-6-14-26-22/h1,3-12,14,16,24,27H,13,15H2
• InChIKey: JPFZMAIBGKYRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-ethynylbenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-[2-(3-ethynylbenzoyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-(3-ethynylbenzoyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9999497
• LogD (pH = 7.4): 4.0053577
• Log P: 4.0054274
• 摩尔折射率: 110.6671 cm^3
• 极化性: 44.068707 Å^3
• 极化表面积: 48.99 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: 3.4
• LOG S: -6.53
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3