1,3-dimethyl-5-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 577815
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCc1c(nn(c1)CC=C)C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H23N5O/c1-5-8-23-12-15(13(2)20-23)11-19-10-14-6-7-16-17(9-14)22(4)18(24)21(16)3/h5-7,9,12,19H,1,8,10-11H2,2-4H3
• InChIKey: GPFBJADGJOGKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-[({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)methyl]-1,3-benzodiazol-2-one
• 别名: 5-({[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8940934
• LogD (pH = 7.4): 0.81489486
• Log P: 1.8087101
• 摩尔折射率: 106.7448 cm^3
• 极化性: 36.087986 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.51
• 极化表面积: 56.78 Å^2
• 可自由旋转的化学键: 6