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

• ChemBase编号: 630178
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(n(nc1)C)C1CC1)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H23N5/c1-22(14-17-12-21-23(2)19(17)16-7-8-16)13-15-5-3-6-18(11-15)24-10-4-9-20-24/h3-6,9-12,16H,7-8,13-14H2,1-2H3
• InChIKey: QVDMEVRMNFQTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1-methylpyrazol-4-yl)methyl](methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16487592
• LogD (pH = 7.4): 1.9388287
• Log P: 2.776125
• 摩尔折射率: 108.8215 cm^3
• 极化性: 37.348866 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 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: -2.88
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6