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

• ChemBase编号: 609882
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)C)C)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C)NC(=O)c1ccco1
• InChI: InChI=1S/C22H27N5O2/c1-15-6-7-18(13-16(15)2)14-26-9-8-20-24-25-21(27(20)11-10-26)17(3)23-22(28)19-5-4-12-29-19/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,23,28)
• InChIKey: XLCUZBWPAQPECZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.012641438
• LogD (pH = 7.4): 1.7733096
• Log P: 2.4503338
• 摩尔折射率: 114.2203 cm^3
• 极化性: 42.216183 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.6
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5