methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 742463
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1n(cc(c1)CCN(Cc1cc(Cn2nccc2)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(c1)Cn1cccn1)CCc1cnn(c1)C
• InChI: InChI=1S/C18H23N5/c1-21(10-7-18-12-20-22(2)14-18)13-16-5-3-6-17(11-16)15-23-9-4-8-19-23/h3-6,8-9,11-12,14H,7,10,13,15H2,1-2H3
• InChIKey: DZRSXCKLAJZBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[3-(1H-pyrazol-1-ylmethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77848506
• LogD (pH = 7.4): 0.71512383
• Log P: 2.50797
• 摩尔折射率: 116.3877 cm^3
• 极化性: 35.472034 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.81
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7