1-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 826982
• 分子式: C21H24ClN5O3
• 平均质量: 429.89996
• 单一同位素质量: 429.15676733
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(cc2)c2ccc(cc2)Cl)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H24ClN5O3/c22-16-3-1-15(2-4-16)20-6-5-18(30-20)13-26-10-7-17(8-11-26)27-14-19(24-25-27)21(29)23-9-12-28/h1-6,14,17,28H,7-13H2,(H,23,29)
• InChIKey: IYQWVHUTXLRGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-{[5-(4-chlorophenyl)-2-furyl]methyl}-4-piperidinyl)-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0605798
• LogD (pH = 7.4): 0.69838274
• Log P: 1.7730918
• 摩尔折射率: 125.4869 cm^3
• 极化性: 44.468647 Å^3
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.18
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 7