3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-({8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole

• ChemBase编号: 372093
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1Cc2c([nH]c3c2cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C25H26N4O2/c1-16-3-5-21-19(11-16)20-15-29(8-7-22(20)26-21)14-18-13-28(2)27-25(18)17-4-6-23-24(12-17)31-10-9-30-23/h3-6,11-13,26H,7-10,14-15H2,1-2H3
• InChIKey: PFCJHRDQLSKHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-({8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazole
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-({8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyrazole
• 别名: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-8-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.174685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.164939
• LogD (pH = 7.4): 3.7058146
• Log P: 3.9565556
• 摩尔折射率: 133.2635 cm^3
• 极化性: 48.844112 Å^3
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.6
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 3