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

• ChemBase编号: 485468
• 分子式: C27H34N6O
• 平均质量: 458.59846
• 单一同位素质量: 458.27940974
• SMILES: n12c(nnc1CCN(Cc1cc3c(n(c4c3cccc4)CC)cc1)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)c1ccccc1n2CC)C
• InChI: InChI=1S/C27H34N6O/c1-4-19(3)27(34)28-17-26-30-29-25-12-13-31(14-15-33(25)26)18-20-10-11-24-22(16-20)21-8-6-7-9-23(21)32(24)5-2/h6-11,16,19H,4-5,12-15,17-18H2,1-3H3,(H,28,34)
• InChIKey: PTWBQEAAAFVJRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.501087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91236955
• LogD (pH = 7.4): 2.6697228
• Log P: 3.3265204
• 摩尔折射率: 137.4445 cm^3
• 极化性: 54.311287 Å^3
• 极化表面积: 67.98 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: 3.14
• LOG S: -5.59
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5