N-{1-[({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxamide

• ChemBase编号: 403403
• 分子式: C20H18N6O3S
• 平均质量: 422.46032
• 单一同位素质量: 422.11610947
• SMILES: n1c(oc(c1CNC(=O)Cn1ncc(c1)NC(=O)c1ncccc1)C)c1sccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccn1)NCc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C20H18N6O3S/c1-13-16(25-20(29-13)17-6-4-8-30-17)10-22-18(27)12-26-11-14(9-23-26)24-19(28)15-5-2-3-7-21-15/h2-9,11H,10,12H2,1H3,(H,22,27)(H,24,28)
• InChIKey: VQDRKKLCMVUZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{1-[({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}carbamoyl)methyl]pyrazol-4-yl}pyridine-2-carboxamide
• 别名: N-{1-[2-({[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.421381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3051792
• LogD (pH = 7.4): 1.3051974
• Log P: 1.3052013
• 摩尔折射率: 132.7105 cm^3
• 极化性: 41.943127 Å^3
• 极化表面积: 114.94 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: 7
• 质子供体: 2
• Log P: 1.61
• LOG S: -5.13
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 7