N-(2-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

• ChemBase编号: 355374
• 分子式: C21H31N5OS
• 平均质量: 401.56874
• 单一同位素质量: 401.22493164
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C21H31N5OS/c1-16-7-8-18(28-16)15-25-12-10-20-24-23-19(26(20)14-13-25)9-11-22-21(27)17-5-3-2-4-6-17/h7-8,17H,2-6,9-15H2,1H3,(H,22,27)
• InChIKey: XGIHJVPAIVBTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-(2-{7-[(5-methyl-2-thienyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.606833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009908936
• LogD (pH = 7.4): 1.7680401
• Log P: 2.849563
• 摩尔折射率: 114.4304 cm^3
• 极化性: 43.178043 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6