2-chloro-4-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 702049
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1(c(cc(cc1OC)CN(Cc1ccncc1)CCCn1cncc1)Cl)O
• Canonical SMILES: COc1cc(CN(Cc2ccncc2)CCCn2cncc2)cc(c1O)Cl
• InChI: InChI=1S/C20H23ClN4O2/c1-27-19-12-17(11-18(21)20(19)26)14-25(13-16-3-5-22-6-4-16)9-2-8-24-10-7-23-15-24/h3-7,10-12,15,26H,2,8-9,13-14H2,1H3
• InChIKey: VQRHSTXXJHDFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-({[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-6-methoxyphenol
• 别名: 2-chloro-4-{[[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 7.8691807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58100015
• LogD (pH = 7.4): 1.5920374
• Log P: 1.9519026
• 摩尔折射率: 107.1112 cm^3
• 极化性: 41.094337 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.67
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9