methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](pyrazin-2-ylmethyl)amine

• ChemBase编号: 367887
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cnccn1)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C14H21N5/c1-4-7-19-12(2)13(8-17-19)10-18(3)11-14-9-15-5-6-16-14/h5-6,8-9H,4,7,10-11H2,1-3H3
• InChIKey: ZGGUWQOOYBLVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl[(5-methyl-1-propylpyrazol-4-yl)methyl](pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09333423
• LogD (pH = 7.4): 0.7706517
• Log P: 0.79199445
• 摩尔折射率: 87.703 cm^3
• 极化性: 29.187895 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -0.78
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6