2-methyl-6-{2-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 683668
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)CCCn1nccc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C23H25N5/c1-17-7-4-10-21(25-17)23-22-19(18-8-2-3-9-20(18)26-22)11-16-27(23)13-6-15-28-14-5-12-24-28/h2-5,7-10,12,14,23,26H,6,11,13,15-16H2,1H3
• InChIKey: WRGUFTILQHQJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC传统名: 2-methyl-6-{2-[3-(pyrazol-1-yl)propyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• 别名: 1-(6-methyl-2-pyridinyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5163481
• LogD (pH = 7.4): 3.1742945
• Log P: 3.194434
• 摩尔折射率: 123.0024 cm^3
• 极化性: 44.13229 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.237934

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.46
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5