N-(1-{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: 314465
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(ccc1OC)cccc3)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1CN1CCc3n(CC1)c(nn3)C(NC(=O)C(C)C)C)cccc2
• InChI: InChI=1S/C24H31N5O2/c1-16(2)24(30)25-17(3)23-27-26-22-11-12-28(13-14-29(22)23)15-20-19-8-6-5-7-18(19)9-10-21(20)31-4/h5-10,16-17H,11-15H2,1-4H3,(H,25,30)
• InChIKey: COSSGTFHKRHDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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-(1-{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-(1-{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: 12.940484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13205802
• LogD (pH = 7.4): 1.639866
• Log P: 2.5843978
• 摩尔折射率: 123.1913 cm^3
• 极化性: 47.981003 Å^3
• 极化表面积: 72.28 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: 1.64
• LOG S: -4.03
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4