{5-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 634195
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCc2c(C1)c(CO)nn2C
• InChI: InChI=1S/C19H24N4O2/c1-12-14-8-13(25-3)4-5-16(14)20-17(12)10-23-7-6-19-15(9-23)18(11-24)21-22(19)2/h4-5,8,20,24H,6-7,9-11H2,1-3H3
• InChIKey: PPIARCBWNRUIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.01294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14397751
• LogD (pH = 7.4): 1.3014516
• Log P: 1.4867992
• 摩尔折射率: 110.1763 cm^3
• 极化性: 38.510826 Å^3
• 极化表面积: 66.31 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.3
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 4