4-[2-(1H-pyrazol-1-yl)ethyl]-1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidine

• ChemBase编号: 564220
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H26N4OS/c24-19(18-5-4-17(25-18)16-3-1-9-20-16)22-12-6-15(7-13-22)8-14-23-11-2-10-21-23/h2,4-5,10-11,15-16,20H,1,3,6-9,12-14H2
• InChIKey: DQMJVXJASPMJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidine
• IUPAC传统名: 4-[2-(pyrazol-1-yl)ethyl]-1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidine
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75808007
• LogD (pH = 7.4): 0.38429767
• Log P: 2.4054306
• 摩尔折射率: 111.9834 cm^3
• 极化性: 38.483288 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.45
• LOG S: -3.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5