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

• ChemBase编号: 697855
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2C(c3nc(n[nH]3)C)CCC2)cccc1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H23N7O/c1-12-11-13(2)26(24-12)16-8-5-4-7-15(16)21-19(27)25-10-6-9-17(25)18-20-14(3)22-23-18/h4-5,7-8,11,17H,6,9-10H2,1-3H3,(H,21,27)(H,20,22,23)
• InChIKey: QJTBCSABWIWAAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.333524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4719937
• LogD (pH = 7.4): 2.4274607
• Log P: 2.4739313
• 摩尔折射率: 106.2058 cm^3
• 极化性: 39.029774 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.13
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3