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

• ChemBase编号: 744598
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1c1ccccc1)N)Cc1c(C)noc1C
• InChI: InChI=1S/C17H19N5O2/c1-10-13(11(2)24-21-10)9-22(3)17(23)15-14(16(18)20-19-15)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H3,18,19,20)
• InChIKey: QYOSQLGAMIQXFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.259986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2887255
• LogD (pH = 7.4): 1.2888061
• Log P: 1.288813
• 摩尔折射率: 93.1309 cm^3
• 极化性: 34.84522 Å^3
• 极化表面积: 101.04 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: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.08
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 4