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

• ChemBase编号: 527004
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H33N5O4/c31-24(9-7-18-6-8-20-21(16-18)34-17-33-20)29-13-11-23-28-27-22(30(23)15-14-29)10-12-26-25(32)19-4-2-1-3-5-19/h6,8,16,19H,1-5,7,9-15,17H2,(H,26,32)
• InChIKey: HQVURSQNTJLEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-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-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-(2-{7-[3-(1,3-benzodioxol-5-yl)propanoyl]-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: 15.452812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6953013
• LogD (pH = 7.4): 1.695383
• Log P: 1.6953839
• 摩尔折射率: 127.2326 cm^3
• 极化性: 48.782284 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.15
• LOG S: -4.83
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7