N-cyclopropyl-5-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 672636
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c1(C(=O)N(C2CC2)Cc2nccs2)n[nH]c(c1)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C17H16N4OS/c22-17(21(13-6-7-13)11-16-18-8-9-23-16)15-10-14(19-20-15)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7,11H2,(H,19,20)
• InChIKey: FVUNMZPMEPGUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-5-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.028575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4502885
• LogD (pH = 7.4): 2.4494982
• Log P: 2.450496
• 摩尔折射率: 89.6181 cm^3
• 极化性: 34.922726 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5