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

• ChemBase编号: 775498
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)c1c2c(nc(c1C#N)N)[C@@H]1C[C@H]2CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(Cl)n(nc1c1noc(c1)C)C)[C@@H]1CC[C@H]2C1
• InChI: InChI=1S/C19H17ClN6O/c1-8-5-12(25-27-8)17-15(18(20)26(2)24-17)14-11(7-21)19(22)23-16-10-4-3-9(6-10)13(14)16/h5,9-10H,3-4,6H2,1-2H3,(H2,22,23)/t9-,10+/m1/s1
• InChIKey: CBGGTANKLTUQMQ-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,8R)-4-amino-6-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-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-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)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-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-5,8-methanoquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0010974
• LogD (pH = 7.4): 3.0022411
• Log P: 3.0022557
• 摩尔折射率: 114.2443 cm^3
• 极化性: 40.149193 Å^3
• 极化表面积: 106.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.7
• 极化表面积: 106.55 Å^2
• 可自由旋转的化学键: 2