3-cyclopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 685196
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)CCc1scnc1C
• InChI: InChI=1S/C14H18N4OS/c1-9-13(20-8-15-9)5-6-18(2)14(19)12-7-11(16-17-12)10-3-4-10/h7-8,10H,3-6H2,1-2H3,(H,16,17)
• InChIKey: PZQJHMUXDCRPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.691121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3418812
• LogD (pH = 7.4): 1.3401595
• Log P: 1.3423264
• 摩尔折射率: 79.5474 cm^3
• 极化性: 29.387331 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5