N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyloxane-2-carboxamide

• ChemBase编号: 530440
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)C1OCCCC1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CCCCO1)C
• InChI: InChI=1S/C13H21N3O3/c1-16(13(17)12-5-3-4-6-19-12)8-10-7-11(9-18-2)15-14-10/h7,12H,3-6,8-9H2,1-2H3,(H,14,15)
• InChIKey: FQKJDKQGFNTFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyloxane-2-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyloxane-2-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.776032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21113342
• LogD (pH = 7.4): 0.21115324
• Log P: 0.21117154
• 摩尔折射率: 71.8224 cm^3
• 极化性: 27.453331 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -1.74
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5