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

• ChemBase编号: 722610
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H20N6OS/c1-11(2)13-9-14(23(3)22-13)16(24)20-8-5-12-10-25-17(21-12)15-18-6-4-7-19-15/h4,6-7,9-11H,5,8H2,1-3H3,(H,20,24)
• InChIKey: PDEXCHIULACXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(2-pyrimidin-2-yl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0702543
• LogD (pH = 7.4): 2.0703304
• Log P: 2.0703313
• 摩尔折射率: 128.6459 cm^3
• 极化性: 36.121452 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.95
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6