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

• ChemBase编号: 557755
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(CC2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C)CCC=C(C)C
• InChI: InChI=1S/C25H37N5O/c1-19(2)6-5-7-21(4)18-29-15-13-24-28-27-23(30(24)17-16-29)12-14-26-25(31)22-10-8-20(3)9-11-22/h6,8-11,21H,5,7,12-18H2,1-4H3,(H,26,31)
• InChIKey: WWIKWSYPAUSTHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6238327
• LogD (pH = 7.4): 2.2917914
• Log P: 3.7244587
• 摩尔折射率: 129.9279 cm^3
• 极化性: 48.477623 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.42
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9