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

• ChemBase编号: 370503
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12nc3n(c1C(CC(=O)NC2)CCn1nc(cc1C)C)cccc3
• Canonical SMILES: O=C1NCc2c(C(C1)CCn1nc(cc1C)C)n1c(n2)cccc1
• InChI: InChI=1S/C18H21N5O/c1-12-9-13(2)23(21-12)8-6-14-10-17(24)19-11-15-18(14)22-7-4-3-5-16(22)20-15/h3-5,7,9,14H,6,8,10-11H2,1-2H3,(H,19,24)
• InChIKey: IOXHRECUTXMQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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: 14.032654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0936623
• LogD (pH = 7.4): 0.47085792
• Log P: 0.47887
• 摩尔折射率: 104.0704 cm^3
• 极化性: 34.659737 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: 0.26
• LOG S: -3.09
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3