N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 784063
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(c1ccccc1Cl)O)C(C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-4-21-15(9-14(20-21)11(2)3)17(23)19-10-16(22)12-7-5-6-8-13(12)18/h5-9,11,16,22H,4,10H2,1-3H3,(H,19,23)
• InChIKey: VKRCVMKMJSEOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.764076
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.825235
• LogD (pH = 7.4): 2.8253055
• Log P: 2.8253064
• 摩尔折射率: 102.7354 cm^3
• 极化性: 34.807247 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.24
• LOG S: -3.56
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6