[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 744699
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(cn(nc1)C)CN(Cc1ccncc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1ccncc1)C
• InChI: InChI=1S/C15H22N4/c1-13(2)9-19(11-14-4-6-16-7-5-14)12-15-8-17-18(3)10-15/h4-8,10,13H,9,11-12H2,1-3H3
• InChIKey: XJTDSMAHFMOWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: (2-methylpropyl)[(1-methylpyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6516359
• LogD (pH = 7.4): 1.119362
• Log P: 2.0936065
• 摩尔折射率: 89.704 cm^3
• 极化性: 30.172567 Å^3
• 极化表面积: 33.95 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: 1.71
• LOG S: -0.24
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6