N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 643254
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)c1ccc(CN2C(C(=O)NCC2)C)cc1
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)c1ccc(cc1)CN1CCNC(=O)C1C)C
• InChI: InChI=1S/C21H29N5O2/c1-5-17-18(6-2)24-25(4)19(17)23-21(28)16-9-7-15(8-10-16)13-26-12-11-22-20(27)14(26)3/h7-10,14H,5-6,11-13H2,1-4H3,(H,22,27)(H,23,28)
• InChIKey: WNYWXRLSXOWHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.675223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7820206
• LogD (pH = 7.4): 2.575599
• Log P: 2.6055305
• 摩尔折射率: 122.4799 cm^3
• 极化性: 41.769413 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: 1.76
• LOG S: -3.5
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6