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

• ChemBase编号: 738526
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3n(cnn3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nncn1C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H27N7O/c1-15-12-16(2)28(25-15)19-6-4-18(5-7-19)23-21(29)17-8-10-27(11-9-17)13-20-24-22-14-26(20)3/h4-7,12,14,17H,8-11,13H2,1-3H3,(H,23,29)
• InChIKey: HXKCXTGIOSAGKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25086844
• LogD (pH = 7.4): 0.9619885
• Log P: 1.056726
• 摩尔折射率: 116.7575 cm^3
• 极化性: 43.101265 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.61
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5