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

• ChemBase编号: 539209
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1c(OC)cccc1)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)C(C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)20(26)21-15(3)19-23-22-18-9-10-24(11-12-25(18)19)13-16-7-5-6-8-17(16)27-4/h5-8,14-15H,9-13H2,1-4H3,(H,21,26)
• InChIKey: DJBUHGVQRHANTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-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: 12.858826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6042867
• LogD (pH = 7.4): 1.1063025
• Log P: 1.5949209
• 摩尔折射率: 106.7411 cm^3
• 极化性: 40.477806 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: 0.47
• LOG S: -2.98
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4