4-methyl-N-[2-(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

• ChemBase编号: 552611
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(CC2)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H33N5O2/c1-19(2)33-23-10-6-21(7-11-23)18-30-15-13-25-29-28-24(31(25)17-16-30)12-14-27-26(32)22-8-4-20(3)5-9-22/h4-11,19H,12-18H2,1-3H3,(H,27,32)
• InChIKey: PLHUXLAKZYEFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• IUPAC传统名: N-(2-{7-[(4-isopropoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide
• 别名: N-{2-[7-(4-isopropoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67332065
• LogD (pH = 7.4): 2.439942
• Log P: 3.1606262
• 摩尔折射率: 132.6243 cm^3
• 极化性: 49.77372 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -6.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7