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

• ChemBase编号: 442295
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C17H24N4O2S/c1-13-4-5-16(24-13)11-20-6-3-7-21-15(10-20)8-14(19-21)9-18-17(22)12-23-2/h4-5,8H,3,6-7,9-12H2,1-2H3,(H,18,22)
• InChIKey: ASJXFGWVTKPLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[(5-methylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({5-[(5-methylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({5-[(5-methyl-2-thienyl)methyl]-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: 13.100409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0273118
• LogD (pH = 7.4): 0.7116539
• Log P: 1.2861192
• 摩尔折射率: 106.6852 cm^3
• 极化性: 36.354122 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6