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

• ChemBase编号: 327470
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCc3n(CC1)c(nn3)CCNC(=O)C(C)C)cccc2
• InChI: InChI=1S/C24H31N5O2/c1-17(2)24(30)25-12-10-22-26-27-23-11-13-28(14-15-29(22)23)16-20-19-7-5-4-6-18(19)8-9-21(20)31-3/h4-9,17H,10-16H2,1-3H3,(H,25,30)
• InChIKey: FAMFTQFZYURPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{7-[(2-methoxynaphthalen-1-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide
• 别名: N-(2-{7-[(2-methoxy-1-naphthyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.505035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5258258
• LogD (pH = 7.4): 1.2408813
• Log P: 2.2526462
• 摩尔折射率: 123.3968 cm^3
• 极化性: 47.982162 Å^3
• 极化表面积: 72.28 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: 1.02
• LOG S: -4.08
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5