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

• ChemBase编号: 663841
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C18H21N5OS/c1-12(2)15-9-16(23(3)22-15)17(24)20-8-6-14-11-25-18(21-14)13-5-4-7-19-10-13/h4-5,7,9-12H,6,8H2,1-3H3,(H,20,24)
• InChIKey: OAUFHXKVVVPSGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.58

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.428684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2670271
• LogD (pH = 7.4): 2.2790086
• Log P: 2.279164
• 摩尔折射率: 119.5498 cm^3
• 极化性: 37.62302 Å^3
• 极化表面积: 72.7 Å^2