[1-({1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 475926
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C18H28N6O2/c1-4-24-17(9-16(20-24)13(2)3)18(26)22-7-5-14(6-8-22)10-23-11-15(12-25)19-21-23/h9,11,13-14,25H,4-8,10,12H2,1-3H3
• InChIKey: BMUFBIOCGMPFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: (1-{[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98231894
• LogD (pH = 7.4): 0.9823882
• Log P: 0.9823892
• 摩尔折射率: 122.1453 cm^3
• 极化性: 37.29462 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.04
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6