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

• ChemBase编号: 608106
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NCc1nnc2n1CCCCC2)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-18(11-12-19(26)21-15-8-4-1-2-5-9-15)20-14-17-23-22-16-10-6-3-7-13-24(16)17/h15H,1-14H2,(H,20,25)(H,21,26)
• InChIKey: OBSQNVPYNDZRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}butanediamide
• IUPAC传统名: N'-cycloheptyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}succinamide
• 别名: N-cycloheptyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 13.625908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86003906
• LogD (pH = 7.4): 0.86041707
• Log P: 0.86042213
• 摩尔折射率: 101.1353 cm^3
• 极化性: 38.39567 Å^3
• 极化表面积: 88.91 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: 1.09
• LOG S: -2.76
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6