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

• ChemBase编号: 427956
• 分子式: C25H31N5
• 平均质量: 401.54714
• 单一同位素质量: 401.25794602
• SMILES: n1(c(c(cn1)C(NCc1n(c2c(n1)cccc2)CCC(C)C)C)C)c1ccccc1
• Canonical SMILES: CC(CCn1c(CNC(c2cnn(c2C)c2ccccc2)C)nc2c1cccc2)C
• InChI: InChI=1S/C25H31N5/c1-18(2)14-15-29-24-13-9-8-12-23(24)28-25(29)17-26-19(3)22-16-27-30(20(22)4)21-10-6-5-7-11-21/h5-13,16,18-19,26H,14-15,17H2,1-4H3
• InChIKey: OAKSWWQTLMIEAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3982437
• LogD (pH = 7.4): 4.9146633
• Log P: 5.1520414
• 摩尔折射率: 123.4052 cm^3
• 极化性: 49.36726 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.46
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7