5-(3-methoxyphenoxymethyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 791375
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NC(c1ncncc1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C18H19N5O3/c1-12(16-6-7-19-11-20-16)21-18(24)17-8-13(22-23-17)10-26-15-5-3-4-14(9-15)25-2/h3-9,11-12H,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: XJTSMFISBMJMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.103448
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5177981
• LogD (pH = 7.4): 1.5096241
• Log P: 1.517927
• 摩尔折射率: 96.0136 cm^3
• 极化性: 36.124493 Å^3
• 极化表面积: 102.02 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: 1.43
• LOG S: -4.43
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 6