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

• ChemBase编号: 327380
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C19H20N4O2/c1-23(12-10-15-7-5-6-11-20-15)19(24)18-13-16(21-22-18)14-25-17-8-3-2-4-9-17/h2-9,11,13H,10,12,14H2,1H3,(H,21,22)
• InChIKey: MXOVTTMYNGQWDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2293758
• LogD (pH = 7.4): 2.2719085
• Log P: 2.273361
• 摩尔折射率: 95.8314 cm^3
• 极化性: 36.306908 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: 0.6
• LOG S: -0.86
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7