methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl}){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 591950
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(ncc(s1)CN(Cc1ccc(n2nccc2)cc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H23N5S/c1-22(15-18-13-20-19(25-18)23-10-2-3-11-23)14-16-5-7-17(8-6-16)24-12-4-9-21-24/h4-9,12-13H,2-3,10-11,14-15H2,1H3
• InChIKey: ZEJRIHVXHREOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl}){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[4-(pyrazol-1-yl)phenyl]methyl}){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[4-(1H-pyrazol-1-yl)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3582748
• LogD (pH = 7.4): 3.1057158
• Log P: 3.7142577
• 摩尔折射率: 104.0104 cm^3
• 极化性: 39.59049 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.71
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6