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

• ChemBase编号: 542585
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H30N4O2/c1-2-5-19-8-9-20(27-19)15-24-10-4-11-25-18(14-24)12-17(23-25)13-22-21(26)16-6-3-7-16/h8-9,12,16H,2-7,10-11,13-15H2,1H3,(H,22,26)
• InChIKey: HMLOHPMZRXTCJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7443075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67510206
• LogD (pH = 7.4): 2.1499026
• Log P: 2.3527625
• 摩尔折射率: 116.9514 cm^3
• 极化性: 40.491123 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7