2,5-dimethyl-N-[(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-3-carboxamide

• ChemBase编号: 820059
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C28H31N5O2/c1-19-6-4-5-7-24(19)23-10-8-22(9-11-23)18-32-13-12-26-30-31-27(33(26)15-14-32)17-29-28(34)25-16-20(2)35-21(25)3/h4-11,16H,12-15,17-18H2,1-3H3,(H,29,34)
• InChIKey: IRZSIXOXEYHXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]furan-3-carboxamide
• 别名: 2,5-dimethyl-N-({7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9571513
• LogD (pH = 7.4): 2.7279723
• Log P: 3.4944952
• 摩尔折射率: 140.2433 cm^3
• 极化性: 53.079895 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.54
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6