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

• ChemBase编号: 659661
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H23N5OS/c23-17(15-10-18-16(24-15)12-21-7-1-2-8-21)22-9-3-4-13(11-22)14-5-6-19-20-14/h5-6,10,13H,1-4,7-9,11-12H2,(H,19,20)
• InChIKey: NBPRWPAKRITGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(2H-pyrazol-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine
• 别名: 3-(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: 13.548873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11137799
• LogD (pH = 7.4): 0.8887009
• Log P: 0.94180846
• 摩尔折射率: 95.6617 cm^3
• 极化性: 35.86974 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.27
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4