4-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 351978
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C17H28N4OS/c1-13(2)15-12-16(19(3)18-15)17(22)21-6-4-14(5-7-21)20-8-10-23-11-9-20/h12-14H,4-11H2,1-3H3
• InChIKey: VGDACNYIYKRRCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5714922
• LogD (pH = 7.4): 0.15992399
• Log P: 1.3819566
• 摩尔折射率: 108.3148 cm^3
• 极化性: 36.888832 Å^3
• 极化表面积: 41.37 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: 0.45
• LOG S: -2.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3