3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-9-methyl-9H-carbazole

• ChemBase编号: 415695
• 分子式: C27H25N5O
• 平均质量: 435.5203
• 单一同位素质量: 435.20591045
• SMILES: n12c(nnc1CCN(C(=O)c1cc3c(n(c4c3cccc4)C)cc1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1CCn2c(CC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C27H25N5O/c1-30-23-10-6-5-9-21(23)22-18-20(11-12-24(22)30)27(33)31-14-13-25-28-29-26(32(25)16-15-31)17-19-7-3-2-4-8-19/h2-12,18H,13-17H2,1H3
• InChIKey: DFSZTJDARBDGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-9-methyl-9H-carbazole
• IUPAC传统名: 3-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-9-methylcarbazole
• 别名: 3-[(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-9-methyl-9H-carbazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5775244
• LogD (pH = 7.4): 3.5778365
• Log P: 3.5778406
• 摩尔折射率: 131.141 cm^3
• 极化性: 51.206997 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -7.07
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3