3-[5-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine

• ChemBase编号: 734219
• 分子式: C17H19F3N4
• 平均质量: 336.3547696
• 单一同位素质量: 336.15618129
• SMILES: c12c(n[nH]c1CCN(C2)CC1CC1)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: Cc1nc(ccc1c1n[nH]c2c1CN(CC2)CC1CC1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4/c1-10-12(4-5-15(21-10)17(18,19)20)16-13-9-24(8-11-2-3-11)7-6-14(13)22-23-16/h4-5,11H,2-3,6-9H2,1H3,(H,22,23)
• InChIKey: XWOHVPIPAKBVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
• IUPAC传统名: 3-[5-(cyclopropylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
• 别名: 5-(cyclopropylmethyl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.228885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13179033
• LogD (pH = 7.4): 1.8946203
• Log P: 2.9410644
• 摩尔折射率: 86.3281 cm^3
• 极化性: 32.80682 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.29
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3