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

• ChemBase编号: 609719
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccc(cc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1ccc(cc1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C21H29N5O2/c1-16-5-7-17(8-6-16)9-10-20(27)22-14-18-13-19-15-25(21(28)24(2)3)11-4-12-26(19)23-18/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,22,27)
• InChIKey: FWFWFMQCIBKPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-(4-methylphenyl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[3-(4-methylphenyl)propanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[3-(4-methylphenyl)propanoyl]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: 15.499876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3100278
• LogD (pH = 7.4): 1.310056
• Log P: 1.3100563
• 摩尔折射率: 120.7784 cm^3
• 极化性: 41.573948 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.04
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5