N-{2-methyl-5-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}cyclobutanecarboxamide

• ChemBase编号: 722686
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(nc(n1)C)c1cc(NC(=O)C2CCC2)c(cc1)C)c1cc(ncc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(ccc1C)c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C21H23N5O/c1-13-7-8-17(12-19(13)24-21(27)16-5-4-6-16)20-23-15(3)25-26(20)18-9-10-22-14(2)11-18/h7-12,16H,4-6H2,1-3H3,(H,24,27)
• InChIKey: FYDTUAYXFMDNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-5-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}cyclobutanecarboxamide
• IUPAC传统名: N-{2-methyl-5-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]phenyl}cyclobutanecarboxamide
• 别名: N-{2-methyl-5-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8675995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.333085
• LogD (pH = 7.4): 3.1322427
• Log P: 3.8203914
• 摩尔折射率: 117.6588 cm^3
• 极化性: 40.862377 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.5
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4