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

• ChemBase编号: 701755
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12n(nc(c1)CNC(=O)c1cc3cc(oc3cc1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H26N4O2/c1-3-7-24-8-4-9-25-19(14-24)12-18(23-25)13-22-21(26)16-5-6-20-17(11-16)10-15(2)27-20/h5-6,10-12H,3-4,7-9,13-14H2,1-2H3,(H,22,26)
• InChIKey: YRDNKKBNUOQOQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.620638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66289806
• LogD (pH = 7.4): 1.074669
• Log P: 2.269215
• 摩尔折射率: 117.6069 cm^3
• 极化性: 41.147675 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.29
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5