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

• ChemBase编号: 589688
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2ncccc2C)C(C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1ncccc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-15(2)25(13-20-16(3)8-7-11-22-20)21(26)19-12-17(23-24-19)14-27-18-9-5-4-6-10-18/h4-12,15H,13-14H2,1-3H3,(H,23,24)
• InChIKey: BYVJVDVDENMWRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0728655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.266176
• LogD (pH = 7.4): 3.321484
• Log P: 3.3231525
• 摩尔折射率: 105.3406 cm^3
• 极化性: 39.910744 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: 1.53
• LOG S: -1.86
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7