1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 637610
• 分子式: C21H33N5O3S
• 平均质量: 435.58342
• 单一同位素质量: 435.23041094
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C(CCn2nccc2)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H33N5O3S/c1-29-14-13-26-20(15-22-21(26)30(27,28)17-18-6-7-18)16-24-10-3-2-5-19(24)8-12-25-11-4-9-23-25/h4,9,11,15,18-19H,2-3,5-8,10,12-14,16-17H2,1H3
• InChIKey: WQAXBFPIANERCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8501107
• LogD (pH = 7.4): 1.5284666
• Log P: 1.5498731
• 摩尔折射率: 128.3791 cm^3
• 极化性: 45.95137 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 11

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.55
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 10