4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 314491
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H22N8O/c1-23-7-6-20-17(23)12-24-8-10-25(11-9-24)18(27)22-15-2-4-16(5-3-15)26-14-19-13-21-26/h2-7,13-14H,8-12H2,1H3,(H,22,27)
• InChIKey: UBSLIDHPGDWRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.488908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13518149
• LogD (pH = 7.4): 0.4527119
• Log P: 0.47402683
• 摩尔折射率: 104.7681 cm^3
• 极化性: 38.874947 Å^3
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.22
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 4