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

• ChemBase编号: 515226
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(ncc(c1)CN(C(=O)c1n[nH]cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C16H17N5O2/c1-20(16(22)15-6-7-17-19-15)10-12-9-18-21(11-12)13-4-3-5-14(8-13)23-2/h3-9,11H,10H2,1-2H3,(H,17,19)
• InChIKey: RIFNKJCCPQQSJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.46
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.38

JChem

• 摩尔折射率: 87.6827 cm^3
• 极化性: 32.8545 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.316046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6138532
• LogD (pH = 7.4): 1.6133698
• Log P: 1.6138929