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

• ChemBase编号: 344713
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n2c(nn1)CCN(CC2)CC(CC)CC)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccccc1C)C)CC
• InChI: InChI=1S/C22H33N5O/c1-5-18(6-2)15-26-12-11-20-24-25-21(27(20)14-13-26)17(4)23-22(28)19-10-8-7-9-16(19)3/h7-10,17-18H,5-6,11-15H2,1-4H3,(H,23,28)
• InChIKey: CQXWDCZZNNUBKQ-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}-2-methylbenzamide
• 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}-2-methylbenzamide
• 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}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.265642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15126601
• LogD (pH = 7.4): 1.7978374
• Log P: 3.2856333
• 摩尔折射率: 115.1218 cm^3
• 极化性: 43.18921 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5