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

• ChemBase编号: 365396
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C23H33N5O/c1-16-13-18(3)20(14-17(16)2)15-27-10-8-22-26-25-21(28(22)12-11-27)7-9-24-23(29)19-5-4-6-19/h13-14,19H,4-12,15H2,1-3H3,(H,24,29)
• InChIKey: VEDXCILHEKOBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4,5-trimethylphenyl)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-[(2,4,5-trimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[7-(2,4,5-trimethylbenzyl)-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: 15.499967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47239244
• LogD (pH = 7.4): 2.2371032
• Log P: 2.9419477
• 摩尔折射率: 118.4058 cm^3
• 极化性: 44.36291 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6