5-(2-chloro-4-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 542195
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C18H22ClN3O4/c1-25-14-6-7-17(15(19)9-14)26-10-12-8-16(22-21-12)18(24)20-11-2-4-13(23)5-3-11/h6-9,11,13,23H,2-5,10H2,1H3,(H,20,24)(H,21,22)/t11-,13-
• InChIKey: UMMNYMMUTAYEIA-AULYBMBSSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(trans-4-hydroxycyclohexyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.110062
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0832195
• LogD (pH = 7.4): 2.0751464
• Log P: 2.083325
• 摩尔折射率: 98.2535 cm^3
• 极化性: 37.52149 Å^3
• 极化表面积: 96.47 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: 5
• 质子供体: 3
• Log P: 2.1
• LOG S: -5.09
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 5