2-amino-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 637005
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: c1(C(C(=O)NC(CNc2cc(Cl)ccc2)(C)C)N)c([nH]nc1C)C
• Canonical SMILES: Clc1cccc(c1)NCC(NC(=O)C(c1c(C)n[nH]c1C)N)(C)C
• InChI: InChI=1S/C17H24ClN5O/c1-10-14(11(2)23-22-10)15(19)16(24)21-17(3,4)9-20-13-7-5-6-12(18)8-13/h5-8,15,20H,9,19H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: YNNFKLPKUHWPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-amino-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: 2-amino-N-{2-[(3-chlorophenyl)amino]-1,1-dimethylethyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.555919
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.46237475
• LogD (pH = 7.4): 1.1235844
• Log P: 1.4164982
• 摩尔折射率: 98.6534 cm^3
• 极化性: 37.0492 Å^3
• 极化表面积: 95.83 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: 3
• 质子供体: 4
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6