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

• ChemBase编号: 497210
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1ccc(Cn2nccc2)cc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C18H24N6/c1-15(2)24-14-19-21-18(24)13-22(3)11-16-5-7-17(8-6-16)12-23-10-4-9-20-23/h4-10,14-15H,11-13H2,1-3H3
• InChIKey: CWPWTLRXPNWKFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82612324
• LogD (pH = 7.4): 1.7407436
• Log P: 1.7827526
• 摩尔折射率: 109.2914 cm^3
• 极化性: 36.509106 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.18
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7