1-ethyl-3,5-dimethyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 758793
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C14H21N5/c1-4-19-11(3)13(10(2)17-19)9-18-6-5-14-12(8-18)7-15-16-14/h7H,4-6,8-9H2,1-3H3,(H,15,16)
• InChIKey: LRFWIUNUBSAUNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0083565
• LogD (pH = 7.4): 0.6842079
• Log P: 1.1286111
• 摩尔折射率: 89.0257 cm^3
• 极化性: 28.739897 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -0.94
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3