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

• ChemBase编号: 349212
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(n2c(nn1)CCN(Cc1cocc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cocc1)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C25H33N5O2/c1-17(2)11-22(26-25(31)21-13-18(3)12-19(4)14-21)24-28-27-23-5-7-29(8-9-30(23)24)15-20-6-10-32-16-20/h6,10,12-14,16-17,22H,5,7-9,11,15H2,1-4H3,(H,26,31)
• InChIKey: TXWFMULWQGCNJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7074796
• LogD (pH = 7.4): 3.3783855
• Log P: 3.784443
• 摩尔折射率: 128.0164 cm^3
• 极化性: 47.726685 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.23
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6