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

• ChemBase编号: 644109
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1sc(cc1)C1CCCCC1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C18H25N3OS/c22-12-17-15-11-21(9-8-16(15)19-20-17)10-14-6-7-18(23-14)13-4-2-1-3-5-13/h6-7,13,22H,1-5,8-12H2,(H,19,20)
• InChIKey: BKFKBTITIBKBBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3440604
• LogD (pH = 7.4): 2.892098
• Log P: 3.14892
• 摩尔折射率: 95.4345 cm^3
• 极化性: 36.158035 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -2.98
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4