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

• ChemBase编号: 730876
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(ncc(s1)CN(Cc1c(n[nH]c1)c1ccccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccccc1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H23N5S/c1-23(14-17-12-20-19(25-17)24-9-5-6-10-24)13-16-11-21-22-18(16)15-7-3-2-4-8-15/h2-4,7-8,11-12H,5-6,9-10,13-14H2,1H3,(H,21,22)
• InChIKey: ZQCDGORVBJHBNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6892059
• LogD (pH = 7.4): 3.41988
• Log P: 3.965699
• 摩尔折射率: 104.1003 cm^3
• 极化性: 40.278137 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.38
• LOG S: -2.8
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6