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

• ChemBase编号: 429291
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N5O3/c27-21(16-2-1-3-16)22-8-6-19-23-24-20-7-9-25(10-11-26(19)20)13-15-4-5-17-18(12-15)29-14-28-17/h4-5,12,16H,1-3,6-11,13-14H2,(H,22,27)
• InChIKey: MLJAUOLMFZDKCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.419338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3340123
• LogD (pH = 7.4): 0.41423136
• Log P: 1.0249169
• 摩尔折射率: 109.0491 cm^3
• 极化性: 41.562492 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: -0.42
• LOG S: -2.98
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6