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

• ChemBase编号: 350477
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N5OS/c1-10-11(2)24-13(20-10)8-9-19-17(23)15-14(16(18)22-21-15)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,23)(H3,18,21,22)
• InChIKey: LHVIIUXPLXNMEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.386657
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.114646
• LogD (pH = 7.4): 2.115804
• Log P: 2.115863
• 摩尔折射率: 95.9336 cm^3
• 极化性: 36.631535 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.29
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5