3-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetamido]-N-tert-butyl-2-methylbenzamide

• ChemBase编号: 551520
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(cc(n1)C)N)CC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Cn1nc(cc1N)C)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C18H25N5O2/c1-11-9-15(19)23(22-11)10-16(24)20-14-8-6-7-13(12(14)2)17(25)21-18(3,4)5/h6-9H,10,19H2,1-5H3,(H,20,24)(H,21,25)
• InChIKey: JDWORIOFBFSYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetamido]-N-tert-butyl-2-methylbenzamide
• IUPAC传统名: 3-[2-(5-amino-3-methylpyrazol-1-yl)acetamido]-N-tert-butyl-2-methylbenzamide
• 别名: 3-{[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]amino}-N-(tert-butyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.104573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3239777
• LogD (pH = 7.4): 1.3465277
• Log P: 1.3468237
• 摩尔折射率: 110.6904 cm^3
• 极化性: 36.483013 Å^3
• 极化表面积: 102.04 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: 3
• 质子供体: 3
• Log P: 0.46
• LOG S: -2.1
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5