2-methyl-6-(2-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

• ChemBase编号: 666755
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1n[nH]c(c1)C(C)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C24H27N5/c1-15(2)22-13-17(27-28-22)14-29-12-11-19-18-8-4-5-9-20(18)26-23(19)24(29)21-10-6-7-16(3)25-21/h4-10,13,15,24,26H,11-12,14H2,1-3H3,(H,27,28)
• InChIKey: KVJPAZKHZZCXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• IUPAC传统名: 2-{2-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• 别名: 2-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.18055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0558004
• LogD (pH = 7.4): 4.1014643
• Log P: 4.102079
• 摩尔折射率: 117.0677 cm^3
• 极化性: 45.97637 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.91
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3