N-(2-{7-[(2-methylphenyl)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: 827456
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(C)cccc1)CC2
• Canonical SMILES: O=C(c1ccoc1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C21H25N5O2/c1-16-4-2-3-5-17(16)14-25-10-7-20-24-23-19(26(20)12-11-25)6-9-22-21(27)18-8-13-28-15-18/h2-5,8,13,15H,6-7,9-12,14H2,1H3,(H,22,27)
• InChIKey: IFXQWFNCMNIDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-methylphenyl)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: N-(2-{7-[(2-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide
• 别名: N-{2-[7-(2-methylbenzyl)-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: 14.037602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.870872
• LogD (pH = 7.4): 0.9012182
• Log P: 1.6851599
• 摩尔折射率: 109.5071 cm^3
• 极化性: 40.451977 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: 0.65
• LOG S: -3.85
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6