N-(3-hydroxypropyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 488603
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C15H19N3O3/c1-18(8-5-9-19)15(20)14-10-12(16-17-14)11-21-13-6-3-2-4-7-13/h2-4,6-7,10,19H,5,8-9,11H2,1H3,(H,16,17)
• InChIKey: YWPYGMGXZODPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(3-hydroxypropyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8179211
• LogD (pH = 7.4): 0.8170659
• Log P: 0.81793326
• 摩尔折射率: 80.3562 cm^3
• 极化性: 30.095425 Å^3
• 极化表面积: 78.45 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: 2
• Log P: -0.51
• LOG S: -2.19
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7