N-ethyl-5-(3-fluorophenoxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 858414
• 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)COc1cc(F)ccc1)C(=O)N(CC1CN(CC1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)CC1CCN(C1)C
• InChI: InChI=1S/C19H25FN4O2/c1-3-24(12-14-7-8-23(2)11-14)19(25)18-10-16(21-22-18)13-26-17-6-4-5-15(20)9-17/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3,(H,21,22)
• InChIKey: YBHROXXANWVDKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.083897
• LogD (pH = 7.4): 0.573775
• Log P: 1.7679436
• 摩尔折射率: 99.7328 cm^3
• 极化性: 37.302567 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.108487
• 质子受体: 4
• 质子供体: 1