5-(2,4-difluorophenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 394673
• 分子式: C16H16F2N6O2
• 平均质量: 362.3340464
• 单一同位素质量: 362.13028022
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)COc1ccc(cc1F)F)Cn1cncn1
• InChI: InChI=1S/C16H16F2N6O2/c1-10(6-24-9-19-8-20-24)21-16(25)14-5-12(22-23-14)7-26-15-3-2-11(17)4-13(15)18/h2-5,8-10H,6-7H2,1H3,(H,21,25)(H,22,23)
• InChIKey: HHDHKWRBPXFAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4690961
• LogD (pH = 7.4): 1.4612314
• Log P: 1.4694396
• 摩尔折射率: 101.3199 cm^3
• 极化性: 32.69459 Å^3
• 极化表面积: 97.72 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: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -4.83
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7