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

• ChemBase编号: 373792
• 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)NC(CN1CCCCC1)(C)C
• Canonical SMILES: O=C(c1cc([nH]n1)COc1ccccc1)NC(CN1CCCCC1)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,15-24-11-7-4-8-12-24)21-19(25)18-13-16(22-23-18)14-26-17-9-5-3-6-10-17/h3,5-6,9-10,13H,4,7-8,11-12,14-15H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: KQGHLTILDYRUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.119795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18672279
• LogD (pH = 7.4): 1.5358503
• Log P: 2.4476244
• 摩尔折射率: 103.5199 cm^3
• 极化性: 39.45871 Å^3
• 极化表面积: 70.25 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: 1.57
• LOG S: -3.14
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7