4-{5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methyl-1H-pyrazole

• ChemBase编号: 780259
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C2N(Cc3c(cc4c(c3)OCO4)OC)CCc3c2nc[nH]3)cn(nc1)C
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCc2c(C1c1cnn(c1)C)nc[nH]2
• InChI: InChI=1S/C19H21N5O3/c1-23-8-13(7-22-23)19-18-14(20-10-21-18)3-4-24(19)9-12-5-16-17(27-11-26-16)6-15(12)25-2/h5-8,10,19H,3-4,9,11H2,1-2H3,(H,20,21)
• InChIKey: MLWZAWSVZDPBRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38332704
• LogD (pH = 7.4): 1.1183063
• Log P: 1.1631573
• 摩尔折射率: 110.4348 cm^3
• 极化性: 37.981922 Å^3
• 极化表面积: 77.43 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: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.32
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 4