1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 731589
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H24N6OS/c1-12-19-17(21-20-12)25-11-15(24)22-7-4-14(5-8-22)16-18-6-9-23(16)10-13-2-3-13/h6,9,13-14H,2-5,7-8,10-11H2,1H3,(H,19,20,21)
• InChIKey: DPNVFUCLOFRJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.312965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89824814
• LogD (pH = 7.4): 1.5332168
• Log P: 1.613394
• 摩尔折射率: 99.6543 cm^3
• 极化性: 37.453323 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6