2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 691087
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c12n(nc(c1)CNC(=O)Cc1nc(n[nH]1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C16H25N7O/c1-3-5-22-6-4-7-23-14(11-22)8-13(21-23)10-17-16(24)9-15-18-12(2)19-20-15/h8H,3-7,9-11H2,1-2H3,(H,17,24)(H,18,19,20)
• InChIKey: ZWOWTZFDDMGVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.386135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.552908
• LogD (pH = 7.4): -0.8009901
• Log P: -0.39072353
• 摩尔折射率: 104.6306 cm^3
• 极化性: 34.77964 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.29
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6