N-(3-hydroxypropyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 382858
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCO)c(n[nH]c1)C
• Canonical SMILES: OCCCN(C(=O)c1c[nH]nc1C)Cc1ccc(s1)C
• InChI: InChI=1S/C14H19N3O2S/c1-10-4-5-12(20-10)9-17(6-3-7-18)14(19)13-8-15-16-11(13)2/h4-5,8,18H,3,6-7,9H2,1-2H3,(H,15,16)
• InChIKey: JUEPAAWWAXYXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-3-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3596641
• LogD (pH = 7.4): 1.3598413
• Log P: 1.3598654
• 摩尔折射率: 80.9252 cm^3
• 极化性: 29.77333 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.54
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6