N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide

• ChemBase编号: 757570
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(nc(c1)C)CCC)NC(=O)c1cc(CN2CCC(=O)NCC2C)ccc1
• Canonical SMILES: CCCn1nc(cc1NC(=O)c1cccc(c1)CN1CCC(=O)NCC1C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-9-26-19(11-15(2)24-26)23-21(28)18-7-5-6-17(12-18)14-25-10-8-20(27)22-13-16(25)3/h5-7,11-12,16H,4,8-10,13-14H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: NWXKQGKXXVDZKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29392383
• LogD (pH = 7.4): 1.4186985
• Log P: 1.9111586
• 摩尔折射率: 122.1077 cm^3
• 极化性: 41.84674 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.87
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6