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

• ChemBase编号: 741649
• 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(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C18H28N6O2/c1-4-23-17(11-16(20-23)13(2)3)18(26)22-8-5-15(6-9-22)24-12-14(7-10-25)19-21-24/h11-13,15,25H,4-10H2,1-3H3
• InChIKey: YBFWJCMUHRMWRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7587281
• LogD (pH = 7.4): 0.7588003
• Log P: 0.7588012
• 摩尔折射率: 122.0267 cm^3
• 极化性: 37.300896 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: -0.74
• LOG S: -2.51
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6