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

• ChemBase编号: 477897
• 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)c1oc3c(c1)cccc3C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C21H26N4O2/c1-3-8-24-9-5-10-25-18(14-24)12-17(23-25)13-22-21(26)19-11-16-7-4-6-15(2)20(16)27-19/h4,6-7,11-12H,3,5,8-10,13-14H2,1-2H3,(H,22,26)
• InChIKey: SEUDUUZAFCEGFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.498773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42903647
• LogD (pH = 7.4): 1.3085304
• Log P: 2.503076
• 摩尔折射率: 117.3759 cm^3
• 极化性: 41.158276 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: 3.23
• LOG S: -4.63
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5