3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzamide

• ChemBase编号: 341081
• 分子式: C30H39N5O
• 平均质量: 485.66356
• 单一同位素质量: 485.31546089
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1ccccc1)/C)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C/C(=C/c1ccccc1)/C)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C30H39N5O/c1-21(2)15-27(31-30(36)26-18-22(3)16-23(4)19-26)29-33-32-28-11-12-34(13-14-35(28)29)20-24(5)17-25-9-7-6-8-10-25/h6-10,16-19,21,27H,11-15,20H2,1-5H3,(H,31,36)/b24-17+
• InChIKey: AGPSQIUFHFOWSB-JJIBRWJFSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzamide
• IUPAC传统名: 3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzamide
• 别名: 3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2531269
• LogD (pH = 7.4): 4.9759474
• Log P: 5.497474
• 摩尔折射率: 150.1036 cm^3
• 极化性: 56.241 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -7.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7