N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 701807
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: c1(cn(nc1)CC)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CCn1ncc(c1)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C17H23N3/c1-3-20-13-14(11-18-20)12-19(2)17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,11,13,17H,3,6,8,10,12H2,1-2H3
• InChIKey: BLLRKINQHFXBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5160326
• LogD (pH = 7.4): 2.262629
• Log P: 3.4125767
• 摩尔折射率: 95.0471 cm^3
• 极化性: 32.12409 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.96
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4