1,5-dimethyl-2-phenyl-4-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 732736
• 分子式: C28H27N5O
• 平均质量: 449.54688
• 单一同位素质量: 449.22156051
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=c1n(c2ccccc2)n(c(c1CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)C)C
• InChI: InChI=1S/C28H27N5O/c1-19-23(28(34)33(31(19)2)20-10-4-3-5-11-20)18-32-17-15-22-21-12-6-7-13-24(21)30-26(22)27(32)25-14-8-9-16-29-25/h3-14,16,27,30H,15,17-18H2,1-2H3
• InChIKey: AEYSSYNVSQCBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 16.23757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3606384
• LogD (pH = 7.4): 3.621271
• Log P: 3.6258514
• 摩尔折射率: 134.8404 cm^3
• 极化性: 52.517696 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 2.09
• LOG S: -5.45
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 4