N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 377387
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C20H30N6O2/c1-6-25-14(2)10-18(15(25)3)19(27)21-12-16-11-17-13-24(20(28)23(4)5)8-7-9-26(17)22-16/h10-11H,6-9,12-13H2,1-5H3,(H,21,27)
• InChIKey: VQQTWISZWLKPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
• 别名: 2-({[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0917425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43136317
• LogD (pH = 7.4): 0.43139127
• Log P: 0.43139166
• 摩尔折射率: 121.7883 cm^3
• 极化性: 40.77391 Å^3
• 极化表面积: 75.4 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: 1.29
• LOG S: -3.12
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 4