{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 734531
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc(Cn2nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H26N6O/c1-15(2)25-14-20-22-19(25)13-23(3)11-16-6-7-18(26-4)17(10-16)12-24-9-5-8-21-24/h5-10,14-15H,11-13H2,1-4H3
• InChIKey: LTDDKXXFEOKJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl]({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7870408
• LogD (pH = 7.4): 1.5939848
• Log P: 1.6250814
• 摩尔折射率: 115.7546 cm^3
• 极化性: 39.025883 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.33
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8