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

• ChemBase编号: 786696
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H19N5O3/c1-12(24)14-4-3-5-16(6-14)26-11-15-7-17(22-21-15)18(25)19-8-13-9-20-23(2)10-13/h3-7,9-10H,8,11H2,1-2H3,(H,19,25)(H,21,22)
• InChIKey: ZURBMZFTMYUQQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93419385
• LogD (pH = 7.4): 0.92617273
• Log P: 0.9343802
• 摩尔折射率: 108.2206 cm^3
• 极化性: 35.866146 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: 1.34
• LOG S: -5.15
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7