methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})(quinolin-5-ylmethyl)amine

• ChemBase编号: 383857
• 分子式: C19H18N4S
• 平均质量: 334.43802
• 单一同位素质量: 334.1252176
• SMILES: c1(sc(cc1)CN(Cc1c2c(nccc2)ccc1)C)c1n[nH]cc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H18N4S/c1-23(12-14-4-2-6-17-16(14)5-3-10-20-17)13-15-7-8-19(24-15)18-9-11-21-22-18/h2-11H,12-13H2,1H3,(H,21,22)
• InChIKey: ZHJGIGBMRJUWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-[5-(1H-pyrazol-3-yl)-2-thienyl]-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.381213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88424784
• LogD (pH = 7.4): 2.5152016
• Log P: 4.0436177
• 摩尔折射率: 98.2602 cm^3
• 极化性: 40.094406 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: 3.55
• LOG S: -3.66
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5