3-(3-methoxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 650041
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H21N5O2/c1-3-7-23-12-13(11-20-23)10-19-18(24)17-9-16(21-22-17)14-5-4-6-15(8-14)25-2/h4-6,8-9,11-12H,3,7,10H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: JCLAYIWVCBHJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[(1-propylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.356222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.178664
• LogD (pH = 7.4): 2.1741543
• Log P: 2.1788151
• 摩尔折射率: 107.614 cm^3
• 极化性: 37.12502 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.7
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7