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)-3-methoxypropanamide

• ChemBase编号: 446709
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: n12c(nnc1CCN(Cc1cc3c(n(c4c3cccc4)CC)cc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)c1ccccc1n2CC)C
• InChI: InChI=1S/C27H34N6O2/c1-4-32-23-8-6-5-7-21(23)22-17-20(9-10-24(22)32)18-31-13-11-25-29-30-27(33(25)15-14-31)19(2)28-26(34)12-16-35-3/h5-10,17,19H,4,11-16,18H2,1-3H3,(H,28,34)
• InChIKey: WSNFWFLPPMJHOB-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)-3-methoxypropanamide
• 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)-3-methoxypropanamide
• 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)-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.054591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.102010414
• LogD (pH = 7.4): 1.6485058
• Log P: 2.270085
• 摩尔折射率: 139.2888 cm^3
• 极化性: 54.974857 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.23
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6