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

• ChemBase编号: 473122
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1)OC
• InChI: InChI=1S/C22H31N5O3/c1-29-18-6-7-19(30-2)17(14-18)15-26-11-9-21-25-24-20(27(21)13-12-26)8-10-23-22(28)16-4-3-5-16/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,23,28)
• InChIKey: HFQRBGCAIHBIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,5-dimethoxyphenyl)methyl]-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-[(2,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[7-(2,5-dimethoxybenzyl)-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: 15.328373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.87114215
• LogD (pH = 7.4): 0.75169146
• Log P: 1.0863409
• 摩尔折射率: 116.2086 cm^3
• 极化性: 44.121284 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: 0.01
• LOG S: -3.16
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6