2-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1,3-benzothiazole

• ChemBase编号: 396003
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cn1nc(cc1C(=O)N1CCCC(C1)c1nc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C20H24N4OS/c1-13(2)16-11-17(23(3)22-16)20(25)24-10-6-7-14(12-24)19-21-15-8-4-5-9-18(15)26-19/h4-5,8-9,11,13-14H,6-7,10,12H2,1-3H3
• InChIKey: NHEIHZZIQZMTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1,3-benzothiazole
• IUPAC传统名: 2-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-3-yl]-1,3-benzothiazole
• 别名: 2-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6827328
• LogD (pH = 7.4): 3.68289
• Log P: 3.682892
• 摩尔折射率: 114.6572 cm^3
• 极化性: 40.546535 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3