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

• ChemBase编号: 838311
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CN(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(CCc1nc2c([nH]1)cccc2C)C)C
• InChI: InChI=1S/C19H25N5/c1-5-10-24-13-16(15(3)22-24)12-23(4)11-9-18-20-17-8-6-7-14(2)19(17)21-18/h5-8,13H,1,9-12H2,2-4H3,(H,20,21)
• InChIKey: IHRKQEUWSPWKSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.91829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.014968933
• LogD (pH = 7.4): 2.1300926
• Log P: 3.0394545
• 摩尔折射率: 109.849 cm^3
• 极化性: 38.711464 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.0
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7