3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine

• ChemBase编号: 652631
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H27N5OS/c1-2-14-10-21-22-18(14)15-6-5-9-24(12-15)19(25)16-11-20-17(26-16)13-23-7-3-4-8-23/h10-11,15H,2-9,12-13H2,1H3,(H,21,22)
• InChIKey: QXZLWWFISDRVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.256257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84663504
• LogD (pH = 7.4): 1.8466916
• Log P: 1.8997985
• 摩尔折射率: 105.3039 cm^3
• 极化性: 39.465027 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.33
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5