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

• ChemBase编号: 823123
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c12n(nc(c1)CNC(=O)c1cc(N(C)C)ccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CN(c1cccc(c1)C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H28N6O2/c1-23(2)17-8-5-7-15(11-17)19(27)21-13-16-12-18-14-25(20(28)24(3)4)9-6-10-26(18)22-16/h5,7-8,11-12H,6,9-10,13-14H2,1-4H3,(H,21,27)
• InChIKey: MNMFJBXFGQHOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(dimethylamino)phenyl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({[3-(dimethylamino)phenyl]formamido}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[3-(dimethylamino)benzoyl]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: 14.901303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47245073
• LogD (pH = 7.4): 0.47984958
• Log P: 0.47994474
• 摩尔折射率: 121.5134 cm^3
• 极化性: 40.745377 Å^3
• 极化表面积: 73.71 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: 1.05
• LOG S: -2.9
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4