N,1,3-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 501981
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C17H18N4OS/c1-12-15(10-21(3)19-12)17(22)20(2)9-14-11-23-16(18-14)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3
• InChIKey: JCMQYHWBIGBPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: N,1,3-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3197243
• LogD (pH = 7.4): 2.3199732
• Log P: 2.3199766
• 摩尔折射率: 112.8251 cm^3
• 极化性: 34.823513 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.06
• LOG S: -3.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4