N-[2-(azepan-1-yl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 416872
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCN1CCCCCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)CCN1CCCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-23(13-14-24-11-7-2-3-8-12-24)20(25)19-15-17(21-22-19)16-26-18-9-5-4-6-10-18/h4-6,9-10,15H,2-3,7-8,11-14,16H2,1H3,(H,21,22)
• InChIKey: NZQSDGHUHKOEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.103106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23621854
• LogD (pH = 7.4): 1.4792048
• Log P: 2.5647717
• 摩尔折射率: 103.9606 cm^3
• 极化性: 39.45867 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7