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

• ChemBase编号: 513743
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1
• InChI: InChI=1S/C23H33N5O2/c1-16-17(2)20(30-3)8-7-19(16)15-27-12-10-22-26-25-21(28(22)14-13-27)9-11-24-23(29)18-5-4-6-18/h7-8,18H,4-6,9-15H2,1-3H3,(H,24,29)
• InChIKey: LFZYEJBVUVWNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-methoxy-2,3-dimethylphenyl)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-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[7-(4-methoxy-2,3-dimethylbenzyl)-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: 15.483456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1641341
• LogD (pH = 7.4): 1.5962691
• Log P: 2.270855
• 摩尔折射率: 119.8278 cm^3
• 极化性: 45.12041 Å^3
• 极化表面积: 72.28 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: 0.82
• LOG S: -4.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6