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

• ChemBase编号: 754608
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H21N7O/c1-12-20-17(24-22-12)14-3-2-10-25(11-14)18(26)21-15-6-4-13(5-7-15)16-8-9-19-23-16/h4-9,14H,2-3,10-11H2,1H3,(H,19,23)(H,21,26)(H,20,22,24)
• InChIKey: DBRPOHBAHMFNCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075421
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.09169
• LogD (pH = 7.4): 2.0832536
• Log P: 2.0920737
• 摩尔折射率: 101.661 cm^3
• 极化性: 38.007244 Å^3
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.67
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 3