(1-methyl-1H-imidazol-2-yl)(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 567501
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H23N5O2/c1-22-11-8-19-18(22)17(24)13-5-9-23(10-6-13)12-14-2-3-16(25-14)15-4-7-20-21-15/h2-4,7-8,11,13,17,24H,5-6,9-10,12H2,1H3,(H,20,21)
• InChIKey: JKDXLOPNNURSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methylimidazol-2-yl)(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.96274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8399976
• LogD (pH = 7.4): 0.18755472
• Log P: 1.1256123
• 摩尔折射率: 95.3994 cm^3
• 极化性: 37.43391 Å^3
• 极化表面积: 83.11 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.41
• 极化表面积: 83.11 Å^2
• 可自由旋转的化学键: 5