N-methyl-5-(phenoxymethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 390514
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCCc1ccccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N(CCCc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-24(14-8-11-17-9-4-2-5-10-17)21(25)20-15-18(22-23-20)16-26-19-12-6-3-7-13-19/h2-7,9-10,12-13,15H,8,11,14,16H2,1H3,(H,22,23)
• InChIKey: JQJRNZCUKWLIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(phenoxymethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(phenoxymethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-(phenoxymethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9057662
• LogD (pH = 7.4): 3.9049113
• Log P: 3.9057784
• 摩尔折射率: 103.1671 cm^3
• 极化性: 39.048687 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8