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

• ChemBase编号: 827589
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1csc(n1)N1CCCC1)C(C)C
• InChI: InChI=1S/C17H25N5OS/c1-4-22-15(9-14(20-22)12(2)3)16(23)18-10-13-11-24-17(19-13)21-7-5-6-8-21/h9,11-12H,4-8,10H2,1-3H3,(H,18,23)
• InChIKey: PTDJNQZGHBSLDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.200122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.789503
• LogD (pH = 7.4): 2.789947
• Log P: 2.7899528
• 摩尔折射率: 108.0972 cm^3
• 极化性: 36.03606 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6