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

• ChemBase编号: 431726
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12n(nc(c1)CNC(=O)CCc1cn(nc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N7O2/c1-22(2)18(27)24-7-4-8-25-16(13-24)9-15(21-25)11-19-17(26)6-5-14-10-20-23(3)12-14/h9-10,12H,4-8,11,13H2,1-3H3,(H,19,26)
• InChIKey: CFCCGEFRCGZTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-(1-methyl-1H-pyrazol-4-yl)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-(1-methylpyrazol-4-yl)propanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[3-(1-methyl-1H-pyrazol-4-yl)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: 15.188523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7756367
• LogD (pH = 7.4): -0.7755067
• Log P: -0.775505
• 摩尔折射率: 124.6406 cm^3
• 极化性: 38.424854 Å^3
• 极化表面积: 88.29 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: 4
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.13
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5