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

• ChemBase编号: 414465
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C23H35N5O2/c1-15(2)13-20(24-18(5)29)23-26-25-22-9-10-27(11-12-28(22)23)14-19-7-8-21(30-6)17(4)16(19)3/h7-8,15,20H,9-14H2,1-6H3,(H,24,29)
• InChIKey: CUWGQUCIJGOYPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.089027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24580783
• LogD (pH = 7.4): 1.9987935
• Log P: 2.6323516
• 摩尔折射率: 121.2957 cm^3
• 极化性: 45.845802 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: 1.98
• LOG S: -4.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5