1,5-dimethyl-2-phenyl-4-{[1-(propan-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: 544154
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(c2c(c3c([nH]2)cccc3)CC1)C(C)C
• Canonical SMILES: CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C26H30N4O/c1-17(2)25-24-21(20-12-8-9-13-23(20)27-24)14-15-29(25)16-22-18(3)28(4)30(26(22)31)19-10-6-5-7-11-19/h5-13,17,25,27H,14-16H2,1-4H3
• InChIKey: ROUCHKSSMRIFGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.369202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1248257
• LogD (pH = 7.4): 3.7677605
• Log P: 4.1296926
• 摩尔折射率: 126.576 cm^3
• 极化性: 49.359386 Å^3
• 极化表面积: 42.58 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.19
• 极化表面积: 45.96 Å^2
• 可自由旋转的化学键: 4