(butan-2-yl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 413817
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1(n(nc(c1)C)C)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cc(nn1C)C)Cc1ccncc1)C
• InChI: InChI=1S/C16H24N4/c1-5-14(3)20(11-15-6-8-17-9-7-15)12-16-10-13(2)18-19(16)4/h6-10,14H,5,11-12H2,1-4H3
• InChIKey: GZKCXGXYCQDERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18206246
• LogD (pH = 7.4): 1.5702196
• Log P: 2.19658
• 摩尔折射率: 94.1202 cm^3
• 极化性: 31.93615 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: 2.0
• LOG S: -0.58
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6