N,N-dimethyl-2-{[2-(3-methylphenyl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 616901
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)Cc1cc(ccc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1cccc(c1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-15-6-4-7-16(10-15)11-19(26)21-13-17-12-18-14-24(20(27)23(2)3)8-5-9-25(18)22-17/h4,6-7,10,12H,5,8-9,11,13-14H2,1-3H3,(H,21,26)
• InChIKey: RRBOXRQROQJFPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(3-methylphenyl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(3-methylphenyl)acetamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(3-methylphenyl)acetyl]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: 14.209602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86545926
• LogD (pH = 7.4): 0.8654872
• Log P: 0.86548764
• 摩尔折射率: 116.1774 cm^3
• 极化性: 39.733883 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.51
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4