methyl({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(quinolin-5-ylmethyl)amine

• ChemBase编号: 773725
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: n1(nccc1)Cc1ccc(CN(Cc2c3c(nccc3)ccc2)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H22N4/c1-25(17-20-5-2-7-22-21(20)6-3-12-23-22)15-18-8-10-19(11-9-18)16-26-14-4-13-24-26/h2-14H,15-17H2,1H3
• InChIKey: OVJHZKGMJIAWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({[4-(pyrazol-1-ylmethyl)phenyl]methyl})(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68797404
• LogD (pH = 7.4): 2.2191746
• Log P: 3.9491036
• 摩尔折射率: 116.6506 cm^3
• 极化性: 41.85204 Å^3
• 极化表面积: 33.95 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: 3.27
• LOG S: -3.48
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6