methyl(2-{4-methyl-2-[3-(1H-pyrazol-3-yl)phenyl]phenoxy}ethyl)amine

• ChemBase编号: 850589
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1c(c2cc(c3c(ccc(c3)C)OCCNC)ccc2)cc[nH]1
• Canonical SMILES: CNCCOc1ccc(cc1c1cccc(c1)c1cc[nH]n1)C
• InChI: InChI=1S/C19H21N3O/c1-14-6-7-19(23-11-10-20-2)17(12-14)15-4-3-5-16(13-15)18-8-9-21-22-18/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,22)
• InChIKey: HNQUMVQBJJBUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-{4-methyl-2-[3-(1H-pyrazol-3-yl)phenyl]phenoxy}ethyl)amine
• IUPAC传统名: methyl(2-{4-methyl-2-[3-(1H-pyrazol-3-yl)phenyl]phenoxy}ethyl)amine
• 别名: N-methyl-2-{[5-methyl-3'-(1H-pyrazol-3-yl)-2-biphenylyl]oxy}ethanamine

理论计算性质

JChem

• LogD (pH = 7.4): 1.8631464
• Log P: 3.9490776
• 摩尔折射率: 93.8746 cm^3
• 极化性: 38.673534 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.809988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77471054

Provided by Chembridge

• Log P: 3.59
• LOG S: -3.5
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2