3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 501023
• 分子式: C18H27N3S
• 平均质量: 317.49208
• 单一同位素质量: 317.19256888
• SMILES: c1(c(C2CN(Cc3sc(cc3)C)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H27N3S/c1-13(2)9-16-10-19-20-18(16)15-5-4-8-21(11-15)12-17-7-6-14(3)22-17/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: YCRYMKJIMDMTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 3-(4-isobutyl-1H-pyrazol-5-yl)-1-[(5-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.36763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2491431
• LogD (pH = 7.4): 2.5703292
• Log P: 4.6219397
• 摩尔折射率: 95.6674 cm^3
• 极化性: 36.196663 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.87
• LOG S: -4.44
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4