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

• ChemBase编号: 750039
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C14H21N5OS/c1-9(2)11-7-12(19(3)18-11)13(20)16-6-4-5-10-8-21-14(15)17-10/h7-9H,4-6H2,1-3H3,(H2,15,17)(H,16,20)
• InChIKey: VZNMOODPTBSYTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.553696
• LogD (pH = 7.4): 1.6152043
• Log P: 1.6160514
• 摩尔折射率: 95.5338 cm^3
• 极化性: 31.255236 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 1.53
• LOG S: -2.75
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6