5-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 387361
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)n[nH]c1C)N1CCC2CC1
• InChI: InChI=1S/C16H18N6/c1-8-12(9(2)21-20-8)13-11(7-17)16(18)19-14-10-3-5-22(6-4-10)15(13)14/h10H,3-6H2,1-2H3,(H2,18,19)(H,20,21)
• InChIKey: WOZFTBVJLDVUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-(3,5-dimethyl-1H-pyrazol-4-yl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.803044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1901753
• LogD (pH = 7.4): 1.1953461
• Log P: 1.1954124
• 摩尔折射率: 87.9597 cm^3
• 极化性: 32.498024 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.83
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 1