N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide

• ChemBase编号: 784388
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)c1cc(CN2CCN(CCC2)C)ccc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cccc(c1)CN1CCCN(CC1)C)C
• InChI: InChI=1S/C21H31N5O/c1-5-19-16(2)20(25(4)23-19)22-21(27)18-9-6-8-17(14-18)15-26-11-7-10-24(3)12-13-26/h6,8-9,14H,5,7,10-13,15H2,1-4H3,(H,22,27)
• InChIKey: OXRIUOZQRNUTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.203824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51300156
• LogD (pH = 7.4): 1.087455
• Log P: 2.7760851
• 摩尔折射率: 123.466 cm^3
• 极化性: 42.087715 Å^3
• 极化表面积: 53.4 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: 1.63
• LOG S: -3.29
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5