3-(5-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 416300
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCc2c(C1c1cccnc1)[nH]cn2
• InChI: InChI=1S/C24H24N6O2/c1-29-13-18(22(28-29)16-4-5-20-21(11-16)32-10-9-31-20)14-30-8-6-19-23(27-15-26-19)24(30)17-3-2-7-25-12-17/h2-5,7,11-13,15,24H,6,8-10,14H2,1H3,(H,26,27)
• InChIKey: CXZDKLRNBVGAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 3-(5-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(3-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.550658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.026121
• LogD (pH = 7.4): 2.0039136
• Log P: 2.0509949
• 摩尔折射率: 131.5283 cm^3
• 极化性: 47.33103 Å^3
• 极化表面积: 81.09 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: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.56
• 极化表面积: 81.09 Å^2
• 可自由旋转的化学键: 4