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

• ChemBase编号: 537694
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1oc3c(c1)cccc3C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cc2c(o1)c(C)ccc2)N(C)C
• InChI: InChI=1S/C21H25N5O3/c1-14-6-4-7-15-10-18(29-19(14)15)20(27)22-12-16-11-17-13-25(21(28)24(2)3)8-5-9-26(17)23-16/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,22,27)
• InChIKey: YULSMSZONTYFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(7-methyl-1-benzofuran-2-yl)formamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[(7-methyl-1-benzofuran-2-yl)formamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(7-methyl-1-benzofuran-2-yl)carbonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.498699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9644184
• LogD (pH = 7.4): 0.96444637
• Log P: 0.9644468
• 摩尔折射率: 120.8446 cm^3
• 极化性: 42.06414 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.93
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3