2,3,5,6-tetramethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide

• ChemBase编号: 762237
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n12c(nnc1CCCCC2)CNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N4O/c1-12-10-13(2)15(4)18(14(12)3)19(24)20-11-17-22-21-16-8-6-5-7-9-23(16)17/h10H,5-9,11H2,1-4H3,(H,20,24)
• InChIKey: YEQADHPZONLOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• 别名: 2,3,5,6-tetramethyl-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: 15.612743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2824636
• LogD (pH = 7.4): 3.282842
• Log P: 3.2828467
• 摩尔折射率: 98.7432 cm^3
• 极化性: 35.907215 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.39
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3