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

• ChemBase编号: 773410
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1csc(n1)N)CC(C)C
• InChI: InChI=1S/C15H23N5OS/c1-4-20-13(8-12(19-20)7-10(2)3)14(21)17-6-5-11-9-22-15(16)18-11/h8-10H,4-7H2,1-3H3,(H2,16,18)(H,17,21)
• InChIKey: MXHXHCSWVWSYGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.81367
• LogD (pH = 7.4): 1.8719996
• Log P: 1.8727996
• 摩尔折射率: 100.1025 cm^3
• 极化性: 33.087563 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.56
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7