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

• ChemBase编号: 595521
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1c(c2cc(c3ccc(cc3)CNCCOC)ccc2)cc[nH]1
• Canonical SMILES: COCCNCc1ccc(cc1)c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C19H21N3O/c1-23-12-11-20-14-15-5-7-16(8-6-15)17-3-2-4-18(13-17)19-9-10-21-22-19/h2-10,13,20H,11-12,14H2,1H3,(H,21,22)
• InChIKey: UIFPTOQEFMSJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)amine
• IUPAC传统名: (2-methoxyethyl)({4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)amine
• 别名: (2-methoxyethyl){[3'-(1H-pyrazol-3-yl)-4-biphenylyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.81193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40431336
• LogD (pH = 7.4): 1.8311716
• Log P: 3.4691043
• 摩尔折射率: 93.9373 cm^3
• 极化性: 38.765812 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -3.53
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7