N-[1-(4-methylpyridin-2-yl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 519983
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-3-17(18-11-14(2)9-10-21-18)22-20(25)19-12-15(23-24-19)13-26-16-7-5-4-6-8-16/h4-12,17H,3,13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: KCSFBGSZBBMQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylpyridin-2-yl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(4-methylpyridin-2-yl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(4-methylpyridin-2-yl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.103169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.340177
• LogD (pH = 7.4): 3.4080229
• Log P: 3.41738
• 摩尔折射率: 100.2944 cm^3
• 极化性: 38.06769 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.1
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7