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}ethyl)cyclopropanecarboxamide

• ChemBase编号: 368983
• 分子式: C27H32N6O
• 平均质量: 456.58258
• 单一同位素质量: 456.26375967
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(n(c4c3cccc4)CC)cc1)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCn2c(CC1)nnc2C(NC(=O)C1CC1)C
• InChI: InChI=1S/C27H32N6O/c1-3-32-23-7-5-4-6-21(23)22-16-19(8-11-24(22)32)17-31-13-12-25-29-30-26(33(25)15-14-31)18(2)28-27(34)20-9-10-20/h4-8,11,16,18,20H,3,9-10,12-15,17H2,1-2H3,(H,28,34)
• InChIKey: JUEZYNHUUJQANS-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}ethyl)cyclopropanecarboxamide
• 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}ethyl)cyclopropanecarboxamide
• 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}ethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.030993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6148946
• LogD (pH = 7.4): 2.3654108
• Log P: 2.9869902
• 摩尔折射率: 135.5352 cm^3
• 极化性: 53.572727 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.82
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5