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

• ChemBase编号: 367493
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(CC2)CC(CC)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C22H33N5O/c1-5-16(2)15-26-11-9-21-25-24-20(27(21)13-12-26)8-10-23-22(28)19-7-6-17(3)14-18(19)4/h6-7,14,16H,5,8-13,15H2,1-4H3,(H,23,28)
• InChIKey: IFKOVUNNMDCMDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07806295
• LogD (pH = 7.4): 1.5897853
• Log P: 3.0227344
• 摩尔折射率: 115.7675 cm^3
• 极化性: 43.112988 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: 1.92
• LOG S: -5.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6