N-methyl-N-(oxan-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 380971
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C18H23N3O3/c1-21(12-16-9-5-6-10-23-16)18(22)17-11-14(19-20-17)13-24-15-7-3-2-4-8-15/h2-4,7-8,11,16H,5-6,9-10,12-13H2,1H3,(H,19,20)
• InChIKey: FRAFWPIZVPOISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-(phenoxymethyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.085746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.311221
• LogD (pH = 7.4): 2.3103607
• Log P: 2.3112333
• 摩尔折射率: 92.0542 cm^3
• 极化性: 34.954464 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.02
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6