3-(5-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 507242
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1(nnc(c1)c1scc(c1)C#CCO)C(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)n1nnc(c1)c1scc(c1)C#CCO
• InChI: InChI=1S/C16H17N5OS/c1-3-14(15-6-7-17-20(15)2)21-10-13(18-19-21)16-9-12(11-23-16)5-4-8-22/h6-7,9-11,14,22H,3,8H2,1-2H3
• InChIKey: GYRWZIGDJWSAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[1-(2-methylpyrazol-3-yl)propyl]-1,2,3-triazol-4-yl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-1,2,3-triazol-4-yl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5482252
• LogD (pH = 7.4): 2.5483778
• Log P: 2.5483797
• 摩尔折射率: 109.7566 cm^3
• 极化性: 34.52656 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.05
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6