2-[4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 570131
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(n(nc1C)CCO)C)CN1Cc2c(n[nH]c2CC1)C1CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCc2c(C1)c(n[nH]2)C1CC1)C
• InChI: InChI=1S/C17H25N5O/c1-11-14(12(2)22(20-11)7-8-23)9-21-6-5-16-15(10-21)17(19-18-16)13-3-4-13/h13,23H,3-10H2,1-2H3,(H,18,19)
• InChIKey: USKCTNLARCINRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3,5-dimethylpyrazol-1-yl]ethanol
• 别名: 2-{4-[(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 14.617834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3724322
• LogD (pH = 7.4): 0.28052944
• Log P: 0.6543438
• 摩尔折射率: 103.1258 cm^3
• 极化性: 34.083374 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.25
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5