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

• ChemBase编号: 773323
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1ccc(c2n(cnn2)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C20H25N7O/c1-25-15-21-24-19(25)16-6-8-17(9-7-16)23-20(28)27-13-3-2-5-18(27)10-14-26-12-4-11-22-26/h4,6-9,11-12,15,18H,2-3,5,10,13-14H2,1H3,(H,23,28)
• InChIKey: VHEJYAMNSGPTOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6934892
• LogD (pH = 7.4): 1.6939541
• Log P: 1.6939613
• 摩尔折射率: 132.2304 cm^3
• 极化性: 41.03141 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.6
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5