3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-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: 429583
• 分子式: C29H37N5O
• 平均质量: 471.63698
• 单一同位素质量: 471.29981083
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1ccccc1)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C/C=C/c1ccccc1)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C29H37N5O/c1-21(2)17-26(30-29(35)25-19-22(3)18-23(4)20-25)28-32-31-27-12-14-33(15-16-34(27)28)13-8-11-24-9-6-5-7-10-24/h5-11,18-21,26H,12-17H2,1-4H3,(H,30,35)/b11-8+
• InChIKey: LZGITJZZKNWHHW-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(3-methyl-1-{7-[(2E)-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)-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)-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): 3.303981
• LogD (pH = 7.4): 4.923523
• Log P: 5.254113
• 摩尔折射率: 145.8216 cm^3
• 极化性: 54.396656 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: 4.52
• LOG S: -7.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7