1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 425315
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1([nH]nc(c1)CN1CCC(Cn2cncc2)(CC1)O)C(C)(C)C
• Canonical SMILES: OC1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H27N5O/c1-16(2,3)15-10-14(19-20-15)11-21-7-4-17(23,5-8-21)12-22-9-6-18-13-22/h6,9-10,13,23H,4-5,7-8,11-12H2,1-3H3,(H,19,20)
• InChIKey: IHNWGKXXFGHWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.751015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94614583
• LogD (pH = 7.4): 0.7140052
• Log P: 0.9141111
• 摩尔折射率: 91.8637 cm^3
• 极化性: 35.056335 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -0.98
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5