N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 682517
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(ncnn1C)C(NC(=O)c1ccc(c2n[nH]cc2)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H22N6O/c1-12(2)10-16(17-19-11-21-24(17)3)22-18(25)14-6-4-13(5-7-14)15-8-9-20-23-15/h4-9,11-12,16H,10H2,1-3H3,(H,20,23)(H,22,25)
• InChIKey: MCRKQHXEKAGRTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7464862
• LogD (pH = 7.4): 2.7466738
• Log P: 2.7466762
• 摩尔折射率: 108.6693 cm^3
• 极化性: 37.400608 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.83
• LOG S: -3.23
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6