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

• ChemBase编号: 580410
• 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)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H21N5O2/c1-4-14(17-8-9-19-23(17)2)20-18(24)16-11-15(21-22-16)12-6-5-7-13(10-12)25-3/h5-11,14H,4H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: ATMUFXHHRPTAAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.351624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1584044
• LogD (pH = 7.4): 2.153873
• Log P: 2.1585834
• 摩尔折射率: 107.1617 cm^3
• 极化性: 37.125515 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.02
• LOG S: -2.55
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6