(benzylsulfamoyl)({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine

• ChemBase编号: 661570
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCCCC2)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCc1nnc2n1CCCCC2)NCc1ccccc1
• InChI: InChI=1S/C15H21N5O2S/c21-23(22,16-11-13-7-3-1-4-8-13)17-12-15-19-18-14-9-5-2-6-10-20(14)15/h1,3-4,7-8,16-17H,2,5-6,9-12H2
• InChIKey: KYMUFGIIGXGTRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.994256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36173207
• LogD (pH = 7.4): 0.36113748
• Log P: 0.3621203
• 摩尔折射率: 89.7929 cm^3
• 极化性: 34.720238 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.22
• LOG S: -2.69
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4