N-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 605956
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: c1(n(nc(c1)C)C(CC)C)NC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)N1CCC(CC1)N1CCSCC1)C)C
• InChI: InChI=1S/C18H31N5OS/c1-4-15(3)23-17(13-14(2)20-23)19-18(24)22-7-5-16(6-8-22)21-9-11-25-12-10-21/h13,15-16H,4-12H2,1-3H3,(H,19,24)
• InChIKey: CWDBEJLKNUNSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[5-methyl-2-(sec-butyl)pyrazol-3-yl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(1-sec-butyl-3-methyl-1H-pyrazol-5-yl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.207993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.279511
• LogD (pH = 7.4): 0.45739934
• Log P: 1.6571543
• 摩尔折射率: 116.6419 cm^3
• 极化性: 40.068016 Å^3
• 极化表面积: 53.4 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: 2.33
• LOG S: -3.85
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4