[5-(4-cyclopentylpyrimidin-2-yl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 648753
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12c(n(nc1CO)CC)CCN(c1nc(C3CCCC3)ccn1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1nccc(n1)C1CCCC1)CC
• InChI: InChI=1S/C18H25N5O/c1-2-23-17-8-10-22(11-14(17)16(12-24)21-23)18-19-9-7-15(20-18)13-5-3-4-6-13/h7,9,13,24H,2-6,8,10-12H2,1H3
• InChIKey: RPONDUMDHPTGBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1831267
• LogD (pH = 7.4): 2.1912162
• Log P: 2.1913204
• 摩尔折射率: 106.1454 cm^3
• 极化性: 35.259384 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.38
• LOG S: -3.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4