{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 374727
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1sc(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN(Cc1[nH]nc2c1CCC2)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C19H22N4S/c1-13-6-3-4-7-15(13)19-20-10-14(24-19)11-23(2)12-18-16-8-5-9-17(16)21-22-18/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: WYBVDYWYLAEESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.671352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5419395
• LogD (pH = 7.4): 3.9218779
• Log P: 4.074326
• 摩尔折射率: 110.3709 cm^3
• 极化性: 38.234764 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.5
• LOG S: -3.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5