N-(1-{7-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxypropanamide

• ChemBase编号: 363817
• 分子式: C23H34N6O2
• 平均质量: 426.55506
• 单一同位素质量: 426.27432436
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C23H34N6O2/c1-18(24-22(30)12-17-31-4)23-26-25-21-11-14-28(15-16-29(21)23)13-5-6-19-7-9-20(10-8-19)27(2)3/h5-10,18H,11-17H2,1-4H3,(H,24,30)/b6-5+
• InChIKey: MKJJXHDMQORVQG-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-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-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxypropanamide
• 别名: N-[1-(7-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-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: 13.106122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77366316
• LogD (pH = 7.4): 0.9231269
• Log P: 1.2899208
• 摩尔折射率: 126.9765 cm^3
• 极化性: 46.989513 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -4.15
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7