1-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 845623
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: n12c(nnc1CCN(C(=O)Cc1c([nH]c3c1cccc3)C)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2Cc1ccccc1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N5O/c1-17-20(19-9-5-6-10-21(19)25-17)16-24(30)28-12-11-22-26-27-23(29(22)14-13-28)15-18-7-3-2-4-8-18/h2-10,25H,11-16H2,1H3
• InChIKey: MGEGOBIELSNGCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5146973
• LogD (pH = 7.4): 2.5150092
• Log P: 2.5150132
• 摩尔折射率: 119.1177 cm^3
• 极化性: 45.71947 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4