1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 677221
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)(Cn1cncc1)O)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)(O)Cn2ccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H26N6O/c1-4-16-11-17(25-18(21-16)14(2)15(3)22-25)24-8-5-19(26,6-9-24)12-23-10-7-20-13-23/h7,10-11,13,26H,4-6,8-9,12H2,1-3H3
• InChIKey: ZCIBKFHDPCJAMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94517595
• LogD (pH = 7.4): 1.409979
• Log P: 1.4757603
• 摩尔折射率: 111.861 cm^3
• 极化性: 37.926853 Å^3
• 极化表面积: 71.48 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: 1.69
• LOG S: -3.23
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4