methyl[(3-methylpyridin-4-yl)methyl]{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 630676
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: n1(ncc(c1)CN(Cc1c(cncc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H22N4/c1-12(2)19-10-14(8-17-19)9-18(4)11-15-5-6-16-7-13(15)3/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: ZBVSGNASEDVVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl]{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07481976
• LogD (pH = 7.4): 1.7419131
• Log P: 2.1361077
• 摩尔折射率: 90.1684 cm^3
• 极化性: 30.09412 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: 1.64
• LOG S: -0.18
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5