dimethyl(2-{3-[3-(3-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}ethyl)amine

• ChemBase编号: 476472
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c(ccn1CCN(C)C)c1cc(c2ncccc2C)ccc1
• Canonical SMILES: CN(CCn1ccc(n1)c1cccc(c1)c1ncccc1C)C
• InChI: InChI=1S/C19H22N4/c1-15-6-5-10-20-19(15)17-8-4-7-16(14-17)18-9-11-23(21-18)13-12-22(2)3/h4-11,14H,12-13H2,1-3H3
• InChIKey: IIUWAJANWLZVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{3-[3-(3-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{3-[3-(3-methylpyridin-2-yl)phenyl]pyrazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{3-[3-(3-methyl-2-pyridinyl)phenyl]-1H-pyrazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66918975
• LogD (pH = 7.4): 2.4589462
• Log P: 3.7816508
• 摩尔折射率: 105.3932 cm^3
• 极化性: 38.876034 Å^3
• 极化表面积: 33.95 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: 3.41
• LOG S: -3.34
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5