3-(1-methyl-1H-pyrazol-5-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide

• ChemBase编号: 744020
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(csc1CNC(=O)CCc1n(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1ccnn1C)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-21-14(9-10-19-21)7-8-16(22)18-11-17-20-15(12-23-17)13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,18,22)
• InChIKey: IQXGXIUDNONLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
• 别名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.597825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1536202
• LogD (pH = 7.4): 2.153756
• Log P: 2.153758
• 摩尔折射率: 101.5326 cm^3
• 极化性: 35.783848 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6