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

• ChemBase编号: 427132
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC)C(NC(=O)C(C)C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C(C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-5-28-18-8-6-17(7-9-18)14-25-11-10-19-23-24-20(26(19)13-12-25)16(4)22-21(27)15(2)3/h6-9,15-16H,5,10-14H2,1-4H3,(H,22,27)
• InChIKey: SBXPXZTVNZJMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-ethoxyphenyl)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-[(4-ethoxyphenyl)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-(4-ethoxybenzyl)-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: 13.042473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47940192
• LogD (pH = 7.4): 1.2803717
• Log P: 1.9517288
• 摩尔折射率: 111.4897 cm^3
• 极化性: 42.31723 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: 1.0
• LOG S: -3.53
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4