N-(3-methyl-1-{7-[(3-methylphenyl)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: 421905
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n2c(nn1)CCN(Cc1cc(ccc1)C)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccc(c1)C)NC(=O)c1ccco1)C
• InChI: InChI=1S/C24H31N5O2/c1-17(2)14-20(25-24(30)21-8-5-13-31-21)23-27-26-22-9-10-28(11-12-29(22)23)16-19-7-4-6-18(3)15-19/h4-8,13,15,17,20H,9-12,14,16H2,1-3H3,(H,25,30)
• InChIKey: OFRZCWUFJFPXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{7-[(3-methylphenyl)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-[(3-methylphenyl)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-(3-methylbenzyl)-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): 0.7090228
• LogD (pH = 7.4): 2.474992
• Log P: 3.1910226
• 摩尔折射率: 122.8527 cm^3
• 极化性: 45.97177 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: 2.72
• LOG S: -4.99
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6