N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 594582
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C17H19FN6O2/c1-3-24-11-19-22-16(24)9-23(2)17(25)15-8-13(20-21-15)10-26-14-6-4-5-12(18)7-14/h4-8,11H,3,9-10H2,1-2H3,(H,20,21)
• InChIKey: LWMOVRCYMKIXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5-[(3-fluorophenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88984853
• LogD (pH = 7.4): 0.8890927
• Log P: 0.88997936
• 摩尔折射率: 96.1708 cm^3
• 极化性: 34.667583 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.0
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7