N-(1,3-dimethyl-1H-pyrazol-4-yl)-3-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)benzamide

• ChemBase编号: 643929
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(nn(c1)C)C)NC(=O)c1cc(CN(C(CC(=O)NC)C)C)ccc1
• Canonical SMILES: CNC(=O)CC(N(Cc1cccc(c1)C(=O)Nc1cn(nc1C)C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(9-18(25)20-3)23(4)11-15-7-6-8-16(10-15)19(26)21-17-12-24(5)22-14(17)2/h6-8,10,12-13H,9,11H2,1-5H3,(H,20,25)(H,21,26)
• InChIKey: PAAMPGSAXQNVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-3-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)benzamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-3-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)benzamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-3-({methyl[1-methyl-3-(methylamino)-3-oxopropyl]amino}methyl)benzamide

理论计算性质

JChem

• Log P: 1.1140622
• 摩尔折射率: 115.5508 cm^3
• 极化性: 38.892506 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.40994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8164405
• LogD (pH = 7.4): -0.07814428

Provided by Chembridge

• Log P: 0.71
• LOG S: -2.41
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2