5-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 778200
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1n[nH]c(c1c1ccccc1)N)C
• InChI: InChI=1S/C17H18N4O2/c1-11-8-9-13(23-11)10-21(2)17(22)15-14(16(18)20-19-15)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H3,18,19,20)
• InChIKey: HYJKHAOESFZAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-methyl-N-[(5-methyl-2-furyl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.251322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8530992
• LogD (pH = 7.4): 1.8531375
• Log P: 1.853144
• 摩尔折射率: 89.4883 cm^3
• 极化性: 33.964066 Å^3
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.38
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 4