N-ethyl-5-(3-fluorophenoxymethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 784299
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1ncccc1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)Cc1ccccn1
• InChI: InChI=1S/C19H19FN4O2/c1-2-24(12-15-7-3-4-9-21-15)19(25)18-11-16(22-23-18)13-26-17-8-5-6-14(20)10-17/h3-11H,2,12-13H2,1H3,(H,22,23)
• InChIKey: STLARAIMIBBPGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.076956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5181723
• LogD (pH = 7.4): 2.5347402
• Log P: 2.535858
• 摩尔折射率: 96.097 cm^3
• 极化性: 35.993137 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: 0.82
• LOG S: -1.18
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7