4-(pyrrolidine-1-carbonyl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 345234
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C18H22N4O2S/c23-17(21-6-1-2-7-21)13-3-8-22(9-4-13)18(24)16-11-15(19-20-16)14-5-10-25-12-14/h5,10-13H,1-4,6-9H2,(H,19,20)
• InChIKey: XKNPKJRJEYVGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidine-1-carbonyl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(pyrrolidine-1-carbonyl)-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-(1-pyrrolidinylcarbonyl)-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.241696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4281685
• LogD (pH = 7.4): 1.422203
• Log P: 1.4282587
• 摩尔折射率: 97.9032 cm^3
• 极化性: 37.76503 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.28
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3