3-[5-chloro-4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methyl-1H-pyrazol-3-yl]-5-methyl-1,2-oxazole

• ChemBase编号: 791171
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C17H21ClN6O/c1-4-13-11-8-24(6-5-14(11)20-19-13)9-12-16(21-23(3)17(12)18)15-7-10(2)25-22-15/h7H,4-6,8-9H2,1-3H3,(H,19,20)
• InChIKey: IKXQZAHQSJFFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-chloro-4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methyl-1H-pyrazol-3-yl]-5-methyl-1,2-oxazole
• IUPAC传统名: 3-[5-chloro-4-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
• 别名: 5-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.79242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4139483
• LogD (pH = 7.4): 1.9718338
• Log P: 2.236342
• 摩尔折射率: 110.1098 cm^3
• 极化性: 37.61564 Å^3
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.08
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4