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

• ChemBase编号: 459164
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: n1(c(nnc1C1CCN(Cc2oc(C(=O)NC)cc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H27N7O2/c1-14-22-8-11-27(14)13-18-23-24-19(25(18)3)15-6-9-26(10-7-15)12-16-4-5-17(29-16)20(28)21-2/h4-5,8,11,15H,6-7,9-10,12-13H2,1-3H3,(H,21,28)
• InChIKey: TZAQUAYCANQSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]furan-2-carboxamide
• 别名: N-methyl-5-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.562476
• LogD (pH = 7.4): -1.1039287
• Log P: -0.46736166
• 摩尔折射率: 111.3806 cm^3
• 极化性: 40.91164 Å^3
• 极化表面积: 94.01 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: 6
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.86
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 6