2-(2-methylphenyl)-5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,3-thiazole

• ChemBase编号: 851263
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c1(ncc(s1)CN1C(Cn2nccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCCC1Cn1cccn1
• InChI: InChI=1S/C19H22N4S/c1-15-6-2-3-8-18(15)19-20-12-17(24-19)14-22-10-4-7-16(22)13-23-11-5-9-21-23/h2-3,5-6,8-9,11-12,16H,4,7,10,13-14H2,1H3
• InChIKey: ICBOPLNRQVBPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-(2-methylphenyl)-5-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,3-thiazole
• 别名: 2-(2-methylphenyl)-5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.003255
• LogD (pH = 7.4): 2.7397895
• Log P: 3.9392118
• 摩尔折射率: 119.9396 cm^3
• 极化性: 38.317215 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.52
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5