N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 731339
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C17H27N5OS/c1-20-16(12-15(19-20)13-2-3-13)18-17(23)22-6-4-14(5-7-22)21-8-10-24-11-9-21/h12-14H,2-11H2,1H3,(H,18,23)
• InChIKey: FOOYOCPHBDSGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.51
• LOG S: -3.04
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): -1.7954314
• LogD (pH = 7.4): -0.058707386
• Log P: 1.1410451
• 摩尔折射率: 110.3497 cm^3
• 极化性: 37.504658 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.24289
• 质子受体: 3
• 质子供体: 1