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

• ChemBase编号: 768948
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(n2nnc(c2)C(O)(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C)CC(C)C
• InChI: InChI=1S/C20H32N6O2/c1-6-25-17(12-15(22-25)11-14(2)3)19(27)24-9-7-16(8-10-24)26-13-18(21-23-26)20(4,5)28/h12-14,16,28H,6-11H2,1-5H3
• InChIKey: FGTFVGBFMUEHQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.71184
• LogD (pH = 7.4): 1.7119188
• Log P: 1.7119201
• 摩尔折射率: 131.1096 cm^3
• 极化性: 41.039936 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: 0.5
• LOG S: -2.46
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6