N-(2-{7-[(2,4,5-trimethylphenyl)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: 504071
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1)C
• InChI: InChI=1S/C23H29N5O2/c1-16-12-18(3)20(13-17(16)2)14-27-8-5-22-26-25-21(28(22)10-9-27)4-7-24-23(29)19-6-11-30-15-19/h6,11-13,15H,4-5,7-10,14H2,1-3H3,(H,24,29)
• InChIKey: KVFXJBYHXAFQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4,5-trimethylphenyl)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-[(2,4,5-trimethylphenyl)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-(2,4,5-trimethylbenzyl)-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): 0.24244757
• LogD (pH = 7.4): 2.0071583
• Log P: 2.7120028
• 摩尔折射率: 119.5895 cm^3
• 极化性: 43.976395 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: 1.6
• LOG S: -4.86
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6