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

• ChemBase编号: 319757
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H37N5O2/c35-29(25-9-5-2-6-10-25)30-17-15-27-31-32-28-16-18-33(19-20-34(27)28)21-23-11-13-26(14-12-23)36-22-24-7-3-1-4-8-24/h1,3-4,7-8,11-14,25H,2,5-6,9-10,15-22H2,(H,30,35)
• InChIKey: ZJXFWTXCCRUBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(benzyloxy)phenyl]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-{[4-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclohexanecarboxamide
• 别名: N-(2-{7-[4-(benzyloxy)benzyl]-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: 15.56161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3704855
• LogD (pH = 7.4): 3.1370895
• Log P: 3.8576226
• 摩尔折射率: 143.56 cm^3
• 极化性: 54.863327 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.02
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9