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

• ChemBase编号: 545969
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1cscn1
• InChI: InChI=1S/C13H18N4OS/c1-9(2)11-6-12(17(3)16-11)13(18)14-5-4-10-7-19-8-15-10/h6-9H,4-5H2,1-3H3,(H,14,18)
• InChIKey: XDAZZQVGEIHVED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4717003
• LogD (pH = 7.4): 1.4720615
• Log P: 1.4720662
• 摩尔折射率: 86.6051 cm^3
• 极化性: 28.27372 Å^3
• 极化表面积: 59.81 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: 1.41
• LOG S: -4.64
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4