5-(2,4-difluorophenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 445899
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccc(cc1F)F)Cc1ccncc1
• InChI: InChI=1S/C19H18F2N4O2/c1-2-25(11-13-5-7-22-8-6-13)19(26)17-10-15(23-24-17)12-27-18-4-3-14(20)9-16(18)21/h3-10H,2,11-12H2,1H3,(H,23,24)
• InChIKey: MNXXSVBTDIVRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-ethyl-N-(4-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4874752
• LogD (pH = 7.4): 2.5945814
• Log P: 2.597088
• 摩尔折射率: 96.8356 cm^3
• 极化性: 35.72667 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.77
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6