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

• ChemBase编号: 402617
• 分子式: C12H16ClN5O
• 平均质量: 281.74134
• 单一同位素质量: 281.10433784
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1Cc2c([nH]nc2CO)CC1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H16ClN5O/c1-7-12(13)10(16-14-7)5-18-3-2-9-8(4-18)11(6-19)17-15-9/h19H,2-6H2,1H3,(H,14,16)(H,15,17)
• InChIKey: MDVKBEFPJMXBAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.28313264
• LogD (pH = 7.4): -0.055620648
• Log P: -0.05179006
• 摩尔折射率: 75.4531 cm^3
• 极化性: 27.800404 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.119974

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.09
• LOG S: -1.63
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3