N-(diphenylmethyl)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)acetamide

• ChemBase编号: 776480
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-3-14-27-17-21(18(2)26-27)15-24-16-22(28)25-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h3-13,17,23-24H,1,14-16H2,2H3,(H,25,28)
• InChIKey: KVCSMIHIZKQURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)acetamide
• IUPAC传统名: N-(diphenylmethyl)-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)acetamide
• 别名: 2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-N-(diphenylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.026993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0480521
• LogD (pH = 7.4): 2.7405083
• Log P: 3.2255049
• 摩尔折射率: 123.6625 cm^3
• 极化性: 43.485607 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.45
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 9