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

• ChemBase编号: 857299
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O2/c1-19(8-9-23(2)12-19)13-24(3)18(25)16-10-14(21-22-16)11-26-17-7-5-4-6-15(17)20/h4-7,10H,8-9,11-13H2,1-3H3,(H,21,22)
• InChIKey: LHBNPQFIBOARKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91431516
• LogD (pH = 7.4): 0.7631702
• Log P: 1.9260992
• 摩尔折射率: 99.3271 cm^3
• 极化性: 37.302902 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6