3-({ethyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzonitrile

• ChemBase编号: 397040
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc(C#N)ccc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)C)Cc1cccc(c1)C#N
• InChI: InChI=1S/C17H22N4/c1-5-21(11-16-8-6-7-15(9-16)10-18)12-17-13(2)19-20(4)14(17)3/h6-9H,5,11-12H2,1-4H3
• InChIKey: QBGPEGAKACVHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzonitrile
• IUPAC传统名: 3-({ethyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)benzonitrile
• 别名: 3-({ethyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13688996
• LogD (pH = 7.4): 1.9020472
• Log P: 2.6108115
• 摩尔折射率: 98.3281 cm^3
• 极化性: 32.743393 Å^3
• 极化表面积: 44.85 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.81
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 5