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

• ChemBase编号: 335224
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(cc1)cccc3)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C24H25N5O2/c1-17(25-24(30)21-7-4-14-31-21)23-27-26-22-10-11-28(12-13-29(22)23)16-18-8-9-19-5-2-3-6-20(19)15-18/h2-9,14-15,17H,10-13,16H2,1H3,(H,25,30)
• InChIKey: FSRFRQJDNLZVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-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-(2-naphthylmethyl)-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): 0.006888894
• LogD (pH = 7.4): 1.7630064
• Log P: 2.412968
• 摩尔折射率: 120.5881 cm^3
• 极化性: 46.180862 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: 1.94
• LOG S: -4.88
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5