methyl[(3-methylpyridin-4-yl)methyl]{[3-(propan-2-yl)-1H-pyrazol-5-yl]methyl}amine

• ChemBase编号: 373690
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: n1[nH]c(cc1C(C)C)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)C)Cc1ccncc1C
• InChI: InChI=1S/C15H22N4/c1-11(2)15-7-14(17-18-15)10-19(4)9-13-5-6-16-8-12(13)3/h5-8,11H,9-10H2,1-4H3,(H,17,18)
• InChIKey: USSNMKRYEKTIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl]{[3-(propan-2-yl)-1H-pyrazol-5-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-2H-pyrazol-3-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-(3-isopropyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.484912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8933953
• LogD (pH = 7.4): 2.3461258
• Log P: 2.533942
• 摩尔折射率: 79.4554 cm^3
• 极化性: 30.094944 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.99
• LOG S: -0.48
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5