4-[(3-methylphenyl)sulfanyl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 320054
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C19H25N3OS/c1-3-5-15-13-18(21-20-15)19(23)22-10-8-16(9-11-22)24-17-7-4-6-14(2)12-17/h4,6-7,12-13,16H,3,5,8-11H2,1-2H3,(H,20,21)
• InChIKey: GMANIXDLYNPALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[(3-methylphenyl)thio]-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.769066
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5157182
• LogD (pH = 7.4): 3.5140543
• Log P: 3.5158632
• 摩尔折射率: 101.7336 cm^3
• 极化性: 38.302074 Å^3
• 极化表面积: 48.99 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: 3.08
• LOG S: -4.33
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5