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

• ChemBase编号: 691203
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)Cc1sccc1C
• InChI: InChI=1S/C14H17N3OS/c1-9-5-6-19-13(9)8-17(2)14(18)12-7-11(15-16-12)10-3-4-10/h5-7,10H,3-4,8H2,1-2H3,(H,15,16)
• InChIKey: CVTOYJZOAQPPPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.685536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5572486
• LogD (pH = 7.4): 2.555175
• Log P: 2.5573657
• 摩尔折射率: 77.0291 cm^3
• 极化性: 28.399897 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.4
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4