N-methyl-5-(phenoxymethyl)-N-[1-(pyridin-3-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 680629
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(C(c2cnccc2)CC)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCC(N(C(=O)c1n[nH]c(c1)COc1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-3-19(15-8-7-11-21-13-15)24(2)20(25)18-12-16(22-23-18)14-26-17-9-5-4-6-10-17/h4-13,19H,3,14H2,1-2H3,(H,22,23)
• InChIKey: QOBZPSRQWUDMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(phenoxymethyl)-N-[1-(pyridin-3-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(phenoxymethyl)-N-[1-(pyridin-3-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-(phenoxymethyl)-N-(1-pyridin-3-ylpropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8253562
• LogD (pH = 7.4): 2.8921328
• Log P: 2.8939736
• 摩尔折射率: 100.597 cm^3
• 极化性: 38.144695 Å^3
• 极化表面积: 71.11 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: 1.07
• LOG S: -1.37
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7