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

• ChemBase编号: 675056
• 分子式: C18H20ClN3
• 平均质量: 313.8245
• 单一同位素质量: 313.13457534
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(Cc1c(C)nn(c1Cl)C)CC#Cc1ccccc1
• InChI: InChI=1S/C18H20ClN3/c1-4-12-22(13-8-11-16-9-6-5-7-10-16)14-17-15(2)20-21(3)18(17)19/h4-7,9-10H,1,12-14H2,2-3H3
• InChIKey: WKDVDAXFOYJMQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3477795
• LogD (pH = 7.4): 3.715067
• Log P: 3.722495
• 摩尔折射率: 102.3087 cm^3
• 极化性: 35.2264 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.67
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7