methyl[(3-methylpyridin-4-yl)methyl][(1-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 788301
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1(c(ccn1)CN(Cc1c(cncc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccnn1c1ccccc1)Cc1ccncc1C
• InChI: InChI=1S/C18H20N4/c1-15-12-19-10-8-16(15)13-21(2)14-18-9-11-20-22(18)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
• InChIKey: XGWSOHCTYBWRSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl][(1-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(3-methylpyridin-4-yl)methyl][(2-phenylpyrazol-3-yl)methyl]amine
• 别名: N-methyl-1-(3-methylpyridin-4-yl)-N-[(1-phenyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0928354
• LogD (pH = 7.4): 2.6649146
• Log P: 2.9406843
• 摩尔折射率: 90.3368 cm^3
• 极化性: 34.96322 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.75
• LOG S: -1.37
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5