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

• ChemBase编号: 418043
• 分子式: C15H19ClN4
• 平均质量: 290.79116
• 单一同位素质量: 290.12982431
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(Cc1c(C)nn(c1Cl)C)Cc1ccccn1
• InChI: InChI=1S/C15H19ClN4/c1-4-9-20(10-13-7-5-6-8-17-13)11-14-12(2)18-19(3)15(14)16/h4-8H,1,9-11H2,2-3H3
• InChIKey: ABRLRHHSIBPOFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9156852
• LogD (pH = 7.4): 2.1093242
• Log P: 2.1124506
• 摩尔折射率: 93.9977 cm^3
• 极化性: 31.742393 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: 2.29
• LOG S: -0.96
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6