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

• ChemBase编号: 581600
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O3/c1-13-9-17(21-24(13)12-18(25)20-2)19(26)23(3)11-15-10-16(22-27-15)14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3,(H,20,25)
• InChIKey: UFCYRWPOILXUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-1-[(methylcarbamoyl)methyl]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,5-dimethyl-1-[(methylcarbamoyl)methyl]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrazole-3-carboxamide
• 别名: N,5-dimethyl-1-[2-(methylamino)-2-oxoethyl]-N-[(3-phenyl-5-isoxazolyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.556316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2213186
• LogD (pH = 7.4): 1.221322
• Log P: 1.2213221
• 摩尔折射率: 112.1107 cm^3
• 极化性: 38.6927 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.13
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6