14-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 750991
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n3c(nc1CNC(=O)CC2c1c(nn(c1C)CC=C)C)cc(cc3)C
• Canonical SMILES: C=CCn1nc(c(c1C)C1CC(=O)NCc2c1n1ccc(cc1n2)C)C
• InChI: InChI=1S/C20H23N5O/c1-5-7-25-14(4)19(13(3)23-25)15-10-18(26)21-11-16-20(15)24-8-6-12(2)9-17(24)22-16/h5-6,8-9,15H,1,7,10-11H2,2-4H3,(H,21,26)
• InChIKey: STFOSKFRQFTSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-9-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 14.093297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9844001
• LogD (pH = 7.4): 1.349981
• Log P: 1.3576323
• 摩尔折射率: 114.0429 cm^3
• 极化性: 38.095707 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.62
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3