N-(3-methyl-1-{7-[(4-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: 550678
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)C)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C)NC(=O)c1ccco1)C
• InChI: InChI=1S/C24H31N5O2/c1-17(2)15-20(25-24(30)21-5-4-14-31-21)23-27-26-22-10-11-28(12-13-29(22)23)16-19-8-6-18(3)7-9-19/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: SVFMORRGCMIXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{7-[(4-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-[(4-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-(4-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): 0.7205592
• LogD (pH = 7.4): 2.485269
• Log P: 3.1910226
• 摩尔折射率: 122.8527 cm^3
• 极化性: 45.971733 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: -4.87
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6