{5-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 421022
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12n(ncc1CN1CCC(c3n(c(nn3)CO)C)CC1)c(cc(n2)C)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H25N7O/c1-12-8-13(2)25-17(20-12)15(9-19-25)10-24-6-4-14(5-7-24)18-22-21-16(11-26)23(18)3/h8-9,14,26H,4-7,10-11H2,1-3H3
• InChIKey: RVMAGICVWQEYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {5-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methanol
• 别名: (5-{1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5874007
• LogD (pH = 7.4): -0.83985233
• Log P: -0.23136115
• 摩尔折射率: 112.505 cm^3
• 极化性: 37.447792 Å^3
• 极化表面积: 84.37 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: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.0
• 极化表面积: 84.37 Å^2
• 可自由旋转的化学键: 4