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

• ChemBase编号: 605489
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: n12c(nnc1CCN(CC2)CC(CC)CC)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C)CC
• InChI: InChI=1S/C23H35N5O/c1-4-19(5-2)17-27-14-13-21-25-26-23(28(21)16-15-27)18(3)24-22(29)12-11-20-9-7-6-8-10-20/h6-10,18-19H,4-5,11-17H2,1-3H3,(H,24,29)
• InChIKey: KJGZXABRJNHSAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.219214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06257343
• LogD (pH = 7.4): 1.7091402
• Log P: 3.196946
• 摩尔折射率: 118.733 cm^3
• 极化性: 45.327465 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7