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

• ChemBase编号: 652895
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCCn2c(C1)cc(n2)CNC(=O)COC
• InChI: InChI=1S/C19H28N4O3/c1-3-5-17-6-7-18(26-17)13-22-8-4-9-23-16(12-22)10-15(21-23)11-20-19(24)14-25-2/h6-7,10H,3-5,8-9,11-14H2,1-2H3,(H,20,24)
• InChIKey: GLWYYWRLDMBYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[(5-propylfuran-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-propylfuran-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-propyl-2-furyl)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: 12.740497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72338253
• LogD (pH = 7.4): 0.7514148
• Log P: 0.9542761
• 摩尔折射率: 111.4046 cm^3
• 极化性: 38.24628 Å^3
• 极化表面积: 72.53 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.34
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8