4-chloro-1-ethyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 383648
• 分子式: C12H15ClN4O2S
• 平均质量: 314.7911
• 单一同位素质量: 314.06042442
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1nn(cc1Cl)CC)Cc1nccs1
• InChI: InChI=1S/C12H15ClN4O2S/c1-2-17-7-9(13)11(15-17)12(19)16(4-5-18)8-10-14-3-6-20-10/h3,6-7,18H,2,4-5,8H2,1H3
• InChIKey: SXGVVPICTFQDLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8119379
• LogD (pH = 7.4): 0.81212914
• Log P: 0.8121316
• 摩尔折射率: 88.4549 cm^3
• 极化性: 29.176222 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.24
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6