[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 384009
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(c(c(cn1)C(NCc1nc2c(n1CC)cccc2)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1nc2c(n1CC)cccc2)C
• InChI: InChI=1S/C23H27N5O/c1-5-27-22-9-7-6-8-21(22)26-23(27)15-24-16(2)20-14-25-28(17(20)3)18-10-12-19(29-4)13-11-18/h6-14,16,24H,5,15H2,1-4H3
• InChIKey: ZKZKUNASQDYMLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(1-ethyl-1,3-benzodiazol-2-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9863163
• LogD (pH = 7.4): 3.5028136
• Log P: 3.7402601
• 摩尔折射率: 116.1948 cm^3
• 极化性: 46.299717 Å^3
• 极化表面积: 56.9 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: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.14
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5