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

• ChemBase编号: 493726
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H33N5O4/c1-18-5-7-19(8-6-18)26(32)27-13-11-22-28-29-23-12-14-30(15-16-31(22)23)17-20-9-10-21(33-2)25(35-4)24(20)34-3/h5-10H,11-17H2,1-4H3,(H,27,32)
• InChIKey: KIVOGMCUCYJSMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.34147537
• LogD (pH = 7.4): 1.8478805
• Log P: 2.0719006
• 摩尔折射率: 136.3833 cm^3
• 极化性: 51.14417 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 0.83
• LOG S: -4.97
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6