(1H-1,3-benzodiazol-2-ylmethyl)({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 474047
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(ncc(c1)CN(Cc1nc2c([nH]1)cccc2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H21N5O/c1-24(14-20-22-18-8-3-4-9-19(18)23-20)12-15-11-21-25(13-15)16-6-5-7-17(10-16)26-2/h3-11,13H,12,14H2,1-2H3,(H,22,23)
• InChIKey: HANCYGMRIZFGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: (1H-benzimidazol-2-ylmethyl){[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 11.480417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9725987
• LogD (pH = 7.4): 2.884532
• Log P: 2.9266875
• 摩尔折射率: 102.2757 cm^3
• 极化性: 40.93025 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.31
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6