methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl](quinolin-4-ylmethyl)amine

• ChemBase编号: 591831
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: n1n(cc(c1)CCCN(Cc1c2c(ncc1)cccc2)C)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)CCCc1cnn(c1)C
• InChI: InChI=1S/C18H22N4/c1-21(11-5-6-15-12-20-22(2)13-15)14-16-9-10-19-18-8-4-3-7-17(16)18/h3-4,7-10,12-13H,5-6,11,14H2,1-2H3
• InChIKey: KVAYLIGBDDJYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl](quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl[3-(1-methylpyrazol-4-yl)propyl](quinolin-4-ylmethyl)amine
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(quinolin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.7511382
• Log P: 2.9578602
• 摩尔折射率: 101.394 cm^3
• 极化性: 35.828823 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4526258

Provided by Chembridge

• Log P: 2.22
• LOG S: -2.24
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0