methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[(5-phenyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 720336
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H23N5/c1-4-10-24-13-17(15(2)22-24)12-23(3)14-18-11-19(21-20-18)16-8-6-5-7-9-16/h4-9,11,13H,1,10,12,14H2,2-3H3,(H,20,21)
• InChIKey: MSLCIBMRZXFOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[(5-phenyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})[(5-phenyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.519517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8429532
• LogD (pH = 7.4): 2.8310373
• Log P: 2.8824782
• 摩尔折射率: 110.0498 cm^3
• 极化性: 38.62869 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.05
• LOG S: -3.14
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7