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

• ChemBase编号: 353512
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1
• InChI: InChI=1S/C22H31N5O2/c1-2-29-19-8-6-17(7-9-19)16-26-13-11-21-25-24-20(27(21)15-14-26)10-12-23-22(28)18-4-3-5-18/h6-9,18H,2-5,10-16H2,1H3,(H,23,28)
• InChIKey: ZZWFFYPCNVZRAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-ethoxyphenyl)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-ethoxyphenyl)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-ethoxybenzyl)-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: 15.457232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88676506
• LogD (pH = 7.4): 0.87988454
• Log P: 1.6008202
• 摩尔折射率: 114.494 cm^3
• 极化性: 43.43239 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: 0.45
• LOG S: -3.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6