4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide

• ChemBase编号: 335629
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2n3c(nn2)CCCCC3)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C20H24N6O/c1-14-12-15(2)26(24-14)17-9-7-16(8-10-17)20(27)21-13-19-23-22-18-6-4-3-5-11-25(18)19/h7-10,12H,3-6,11,13H2,1-2H3,(H,21,27)
• InChIKey: KXYHXCNZGVWKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.248604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6442136
• LogD (pH = 7.4): 1.6458898
• Log P: 1.6459111
• 摩尔折射率: 106.6813 cm^3
• 极化性: 39.451756 Å^3
• 极化表面积: 77.63 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: 2.25
• LOG S: -3.78
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4