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

• ChemBase编号: 647863
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)c1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H29N5O4/c29-22(16-4-2-1-3-5-16)24-10-8-20-25-26-21-9-11-27(12-13-28(20)21)23(30)17-6-7-18-19(14-17)32-15-31-18/h6-7,14,16H,1-5,8-13,15H2,(H,24,29)
• InChIKey: KHBTXVYDACEHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2H-1,3-benzodioxole-5-carbonyl)-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-(2H-1,3-benzodioxole-5-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide
• 别名: N-{2-[7-(1,3-benzodioxol-5-ylcarbonyl)-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: 15.246448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2705672
• LogD (pH = 7.4): 1.2706488
• Log P: 1.2706499
• 摩尔折射率: 118.5802 cm^3
• 极化性: 44.90399 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.31
• LOG S: -4.62
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5