3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1H-pyrazole

• ChemBase编号: 331698
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N4O2/c1-27-13-17(24(26-27)16-6-7-22-23(12-16)30-11-10-29-22)14-28-9-8-19-18-4-2-3-5-20(18)25-21(19)15-28/h2-7,12-13,25H,8-11,14-15H2,1H3
• InChIKey: VZUNYVSYNCXUOM-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-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1H-pyrazole
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}pyrazole
• 别名: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.44792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4988568
• LogD (pH = 7.4): 3.6015575
• Log P: 3.6718357
• 摩尔折射率: 128.1119 cm^3
• 极化性: 47.080956 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: 3.88
• LOG S: -4.64
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 3