1-(2-methoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 738151
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(ncc(c1)C(=O)NC(c1n(ncc1)C)CC)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC(c1ccnn1C)CC
• InChI: InChI=1S/C18H21N5O2/c1-4-14(15-9-10-19-22(15)2)21-18(24)13-11-20-23(12-13)16-7-5-6-8-17(16)25-3/h5-12,14H,4H2,1-3H3,(H,21,24)
• InChIKey: BPKOBXLBXANIHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.390489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9870336
• LogD (pH = 7.4): 1.9871393
• Log P: 1.9871411
• 摩尔折射率: 107.1943 cm^3
• 极化性: 36.451603 Å^3
• 极化表面积: 73.97 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: 2.45
• LOG S: -3.77
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6