5-(3-acetylphenoxymethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 396333
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C19H21N5O3/c1-12-15(10-24(3)23-12)9-20-19(26)18-8-16(21-22-18)11-27-17-6-4-5-14(7-17)13(2)25/h4-8,10H,9,11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: GHVVKKBRUPLCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0649369
• LogD (pH = 7.4): 1.0575349
• Log P: 1.0657504
• 摩尔折射率: 112.8121 cm^3
• 极化性: 37.622204 Å^3
• 极化表面积: 101.9 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: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -5.52
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7