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

• ChemBase编号: 669915
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCc2c(C1)c(CO)nn2C)OC
• InChI: InChI=1S/C18H25N3O3S/c1-20-15-5-6-21(10-13(15)14(11-22)19-20)9-12-7-17(24-3)18(25-4)8-16(12)23-2/h7-8,22H,5-6,9-11H2,1-4H3
• InChIKey: UGOQPIAOQGOGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: {5-[2,5-dimethoxy-4-(methylthio)benzyl]-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: 14.013349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65774006
• LogD (pH = 7.4): 1.3993657
• Log P: 1.4251606
• 摩尔折射率: 113.3932 cm^3
• 极化性: 38.957066 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.55
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6