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

• ChemBase编号: 562349
• 分子式: C23H30ClN5O3
• 平均质量: 459.969
• 单一同位素质量: 459.20371753
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H30ClN5O3/c24-18-13-20-19(31-15-32-20)12-17(18)14-28-9-7-22-27-26-21(29(22)11-10-28)6-8-25-23(30)16-4-2-1-3-5-16/h12-13,16H,1-11,14-15H2,(H,25,30)
• InChIKey: XUHRSTIBMLNTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(6-chloro-2H-1,3-benzodioxol-5-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-[(6-chloro-2H-1,3-benzodioxol-5-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-[(6-chloro-1,3-benzodioxol-5-yl)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: 15.4386015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30049878
• LogD (pH = 7.4): 2.0164082
• Log P: 2.5180988
• 摩尔折射率: 123.0559 cm^3
• 极化性: 47.13652 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.06
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6