N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 326012
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c2cc(C(=O)N(CCCc3cn(nc3)C)C)ccc2)cnnc1
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C17H20N6O/c1-21(8-4-5-14-10-20-22(2)11-14)17(24)15-6-3-7-16(9-15)23-12-18-19-13-23/h3,6-7,9-13H,4-5,8H2,1-2H3
• InChIKey: FNXNCIGWQCGHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9592743
• LogD (pH = 7.4): 0.9595111
• Log P: 0.95951414
• 摩尔折射率: 115.9664 cm^3
• 极化性: 34.894836 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.98
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6