N-cyclopropyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 373210
• 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)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C17H16N4OS/c22-17(21(13-6-7-13)11-15-18-8-9-23-15)14-10-19-20-16(14)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7,11H2,(H,19,20)
• InChIKey: DMBQSBDOAINVFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: N-cyclopropyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.75047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5302725
• LogD (pH = 7.4): 2.5302997
• Log P: 2.5304947
• 摩尔折射率: 89.7406 cm^3
• 极化性: 34.927013 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: 1.95
• LOG S: -3.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5