methyl 4-{[3-(1-acetamido-3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}benzoate

• ChemBase编号: 366202
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C(NC(=O)C)CC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C22H31N5O3/c1-15(2)13-19(23-16(3)28)21-25-24-20-9-10-26(11-12-27(20)21)14-17-5-7-18(8-6-17)22(29)30-4/h5-8,15,19H,9-14H2,1-4H3,(H,23,28)
• InChIKey: LSKDLPFFGQNYGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.032891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6540899
• LogD (pH = 7.4): 1.1042143
• Log P: 1.7666572
• 摩尔折射率: 116.7754 cm^3
• 极化性: 44.23079 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.63
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6