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

• ChemBase编号: 428336
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: Cc1ccccc1c1cccc(c1)CN1CCn2c(CC1)nnc2C(NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C28H31N5O2/c1-19-7-4-5-10-24(19)23-9-6-8-22(17-23)18-32-13-11-26-30-31-27(33(26)15-14-32)20(2)29-28(34)25-12-16-35-21(25)3/h4-10,12,16-17,20H,11,13-15,18H2,1-3H3,(H,29,34)
• InChIKey: GSFBGQZHAFTZCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.446304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4556749
• LogD (pH = 7.4): 3.2120907
• Log P: 3.863698
• 摩尔折射率: 139.5875 cm^3
• 极化性: 53.157402 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: 3.01
• LOG S: -6.28
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6