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

• ChemBase编号: 460608
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H26N6OS/c1-2-15-20-18(22-21-15)26-12-16(25)23-8-5-14(6-9-23)17-19-7-10-24(17)11-13-3-4-13/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H,20,21,22)
• InChIKey: JJKKPEPULIDDSQ-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-ethyl-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-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.251253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5471191
• LogD (pH = 7.4): 2.1751134
• Log P: 2.1652703
• 摩尔折射率: 104.2812 cm^3
• 极化性: 39.28856 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.45
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7