N-(1-{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}-3-methylbutyl)acetamide

• ChemBase编号: 539198
• 分子式: C28H36N6O
• 平均质量: 472.62504
• 单一同位素质量: 472.2950598
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(n(c4c3cccc4)CC)cc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C28H36N6O/c1-5-33-25-9-7-6-8-22(25)23-17-21(10-11-26(23)33)18-32-13-12-27-30-31-28(34(27)15-14-32)24(16-19(2)3)29-20(4)35/h6-11,17,19,24H,5,12-16,18H2,1-4H3,(H,29,35)
• InChIKey: PGCDKZJYRACULP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.229072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0892342
• LogD (pH = 7.4): 2.8397453
• Log P: 3.4613042
• 摩尔折射率: 141.8096 cm^3
• 极化性: 56.157223 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: 3.54
• LOG S: -6.23
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5