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

• ChemBase编号: 508862
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1
• InChI: InChI=1S/C24H33N5O3/c1-17(13-18-5-6-20-21(14-18)32-16-31-20)15-28-10-8-23-27-26-22(29(23)12-11-28)7-9-25-24(30)19-3-2-4-19/h5-6,14,17,19H,2-4,7-13,15-16H2,1H3,(H,25,30)
• InChIKey: PJZWINPJAMLGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-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-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-(2-{7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-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: 15.450572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.88209105
• LogD (pH = 7.4): 0.83156985
• Log P: 2.1231196
• 摩尔折射率: 122.8767 cm^3
• 极化性: 47.00032 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.73
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8