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

• ChemBase编号: 408091
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1C)C)C)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C)NC(=O)c1ccco1)C
• InChI: InChI=1S/C26H35N5O2/c1-17(2)13-22(27-26(32)23-7-6-12-33-23)25-29-28-24-8-9-30(10-11-31(24)25)16-21-15-19(4)18(3)14-20(21)5/h6-7,12,14-15,17,22H,8-11,13,16H2,1-5H3,(H,27,32)
• InChIKey: CVDBIRJRVMBSAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7990973
• LogD (pH = 7.4): 3.5571172
• Log P: 4.2178655
• 摩尔折射率: 132.9351 cm^3
• 极化性: 49.498516 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.65
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6