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

• ChemBase编号: 396163
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H25N5OS/c1-21-6-2-3-17(21)15-13-16(20-19-15)18(24)23-7-4-14(5-8-23)22-9-11-25-12-10-22/h2-3,6,13-14H,4-5,7-12H2,1H3,(H,19,20)
• InChIKey: MUBSGAYONJIQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.418816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8113618
• LogD (pH = 7.4): -0.08401551
• Log P: 0.8403952
• 摩尔折射率: 103.6031 cm^3
• 极化性: 40.09305 Å^3
• 极化表面积: 57.16 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: 1
• Log P: 0.32
• LOG S: -3.4
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3