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

• ChemBase编号: 442078
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(nc2c(n1CC)cccc2)CCNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1nc2c(n1CC)cccc2)C
• InChI: InChI=1S/C19H25N5/c1-4-12-23-14-16(15(3)22-23)13-20-11-10-19-21-17-8-6-7-9-18(17)24(19)5-2/h4,6-9,14,20H,1,5,10-13H2,2-3H3
• InChIKey: YJXZRSVWWJTDSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.588641
• LogD (pH = 7.4): 1.1425364
• Log P: 2.7234693
• 摩尔折射率: 109.1584 cm^3
• 极化性: 38.70828 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.65
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8