(1S,8R)-4-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-5-carbonitrile

• ChemBase编号: 598216
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(c2c(nc(c1C#N)N)[C@@H]1C[C@H]2CC1)c1c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)n[nH]c1C)[C@@H]1CC[C@H]2C1
• InChI: InChI=1S/C16H17N5/c1-7-12(8(2)21-20-7)14-11(6-17)16(18)19-15-10-4-3-9(5-10)13(14)15/h9-10H,3-5H2,1-2H3,(H2,18,19)(H,20,21)/t9-,10+/m1/s1
• InChIKey: PXAUAOPEHLWVHD-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,8R)-4-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-azatricyclo[6.2.1.0^2,^7]undeca-2,4,6-triene-5-carbonitrile
• IUPAC传统名: (1S,8R)-4-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-azatricyclo[6.2.1.0^2,^7]undeca-2,4,6-triene-5-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-5,8-methanoquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.895076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9007369
• LogD (pH = 7.4): 1.9073383
• Log P: 1.907423
• 摩尔折射率: 82.9797 cm^3
• 极化性: 31.2841 Å^3
• 极化表面积: 91.38 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: 3.59
• LOG S: -4.57
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 1