N-cyclopropyl-5-(2-fluorophenoxymethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 544927
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1n[nH]c(c1)COc1c(F)cccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C21H24FN5O2/c1-13-17(14(2)26(3)25-13)11-27(16-8-9-16)21(28)19-10-15(23-24-19)12-29-20-7-5-4-6-18(20)22/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: MCEIOSSTRCLZOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.073779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.537523
• LogD (pH = 7.4): 2.5386837
• Log P: 2.5396066
• 摩尔折射率: 119.8833 cm^3
• 极化性: 40.12176 Å^3
• 极化表面积: 76.04 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: 2.21
• LOG S: -5.82
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7