N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase编号: 840826
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: c1(n(ccn1)C)SCCNC1CCN(c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: Cn1ccnc1SCCNC1CCN(CC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N6S/c1-24-14-9-22-20(24)27-15-10-21-17-6-12-25(13-7-17)18-4-2-5-19(16-18)26-11-3-8-23-26/h2-5,8-9,11,14,16-17,21H,6-7,10,12-13,15H2,1H3
• InChIKey: ANVQFJKYJXBYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-[3-(pyrazol-1-yl)phenyl]piperidin-4-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-[3-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53094697
• LogD (pH = 7.4): 0.6382592
• Log P: 2.770575
• 摩尔折射率: 113.3806 cm^3
• 极化性: 43.47777 Å^3
• 极化表面积: 50.91 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.5
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 7