1-methyl-3-phenyl-5-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 840572
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c1(C(=O)N2C(c3sccc3)CC2)n(nc(c1)c1ccccc1)C
• Canonical SMILES: O=C(N1CCC1c1cccs1)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C18H17N3OS/c1-20-16(12-14(19-20)13-6-3-2-4-7-13)18(22)21-10-9-15(21)17-8-5-11-23-17/h2-8,11-12,15H,9-10H2,1H3
• InChIKey: WAJBXUQLVQOBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-5-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 1-methyl-3-phenyl-5-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrazole
• 别名: 1-methyl-3-phenyl-5-{[2-(2-thienyl)azetidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2377176
• LogD (pH = 7.4): 3.2377312
• Log P: 3.2377315
• 摩尔折射率: 102.544 cm^3
• 极化性: 35.723824 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.68
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3