N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 741747
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CCC(c3nc(n[nH]3)C)CC2)cccc1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C20H25N7O/c1-13-12-14(2)27(25-13)18-7-5-4-6-17(18)22-20(28)26-10-8-16(9-11-26)19-21-15(3)23-24-19/h4-7,12,16H,8-11H2,1-3H3,(H,22,28)(H,21,23,24)
• InChIKey: UYLUPJQAGZCACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• 极化性: 40.870026 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.136633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.456491
• LogD (pH = 7.4): 2.450282
• Log P: 2.457968
• 摩尔折射率: 111.2168 cm^3

Provided by Chembridge

• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.64