(cyclohex-3-en-1-ylmethyl)[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 817688
• 分子式: C15H25N3
• 平均质量: 247.3791
• 单一同位素质量: 247.20484782
• SMILES: c1(c(nn(c1)CC)C)CN(CC1CC=CCC1)C
• Canonical SMILES: CCn1nc(c(c1)CN(CC1CCC=CC1)C)C
• InChI: InChI=1S/C15H25N3/c1-4-18-12-15(13(2)16-18)11-17(3)10-14-8-6-5-7-9-14/h5-6,12,14H,4,7-11H2,1-3H3
• InChIKey: DDORUDYQLQMMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)[(1-ethyl-3-methylpyrazol-4-yl)methyl]methylamine
• 别名: (cyclohex-3-en-1-ylmethyl)[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.65967906
• LogD (pH = 7.4): 0.89067286
• Log P: 2.5830424
• 摩尔折射率: 89.7058 cm^3
• 极化性: 29.645176 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.67
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5