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

• ChemBase编号: 674258
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1scc(n1)C(C)C)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H26N4OS/c1-11(2)14-9-15(21-20-14)13-5-7-22(8-6-13)18(23)17-19-16(10-24-17)12(3)4/h9-13H,5-8H2,1-4H3,(H,20,21)
• InChIKey: LOJIKEWJHWABQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(4-isopropyl-1,3-thiazole-2-carbonyl)-4-(5-isopropyl-2H-pyrazol-3-yl)piperidine
• 别名: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4739873
• LogD (pH = 7.4): 3.474771
• Log P: 3.474781
• 摩尔折射率: 97.6287 cm^3
• 极化性: 36.737812 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4