N-methyl-5-(phenoxymethyl)-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 674975
• 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(CCc1ccncc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N(CCc1ccncc1)C
• InChI: InChI=1S/C19H20N4O2/c1-23(12-9-15-7-10-20-11-8-15)19(24)18-13-16(21-22-18)14-25-17-5-3-2-4-6-17/h2-8,10-11,13H,9,12,14H2,1H3,(H,21,22)
• InChIKey: MBBYRBCRNXTHOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1272328
• LogD (pH = 7.4): 2.2409334
• Log P: 2.2435374
• 摩尔折射率: 96.4092 cm^3
• 极化性: 36.30625 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