2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 340927
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(C(=O)N(CC#Cc2ccccc2)CC=C)N)c([nH]nc1C)C
• Canonical SMILES: C=CCN(C(=O)C(c1c(C)n[nH]c1C)N)CC#Cc1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-4-12-23(13-8-11-16-9-6-5-7-10-16)19(24)18(20)17-14(2)21-22-15(17)3/h4-7,9-10,18H,1,12-13,20H2,2-3H3,(H,21,22)
• InChIKey: ZTFMFPKYIBGCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.927885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1410586
• LogD (pH = 7.4): 1.7052492
• Log P: 1.9940457
• 摩尔折射率: 94.8127 cm^3
• 极化性: 36.372986 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.88
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 7