N-ethyl-5-(3-fluorophenoxymethyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 820873
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)CC)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C19H24FN3O3/c1-2-23(17-8-3-4-9-18(17)24)19(25)16-11-14(21-22-16)12-26-15-7-5-6-13(20)10-15/h5-7,10-11,17-18,24H,2-4,8-9,12H2,1H3,(H,21,22)/t17-,18-/m1/s1
• InChIKey: DEYDEUZHOBNFEY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(3-fluorophenoxymethyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-(3-fluorophenoxymethyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-5-[(3-fluorophenoxy)methyl]-N-[(1R*,2R*)-2-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.07731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6719398
• LogD (pH = 7.4): 2.6710627
• Log P: 2.6719522
• 摩尔折射率: 96.5392 cm^3
• 极化性: 36.42796 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.03
• LOG S: -2.71
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6