1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 647481
• 分子式: C18H28N8O2
• 平均质量: 388.46732
• 单一同位素质量: 388.23352218
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)CCCn1c(nnn1)CN1CCOCC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H28N8O2/c1-2-15-14-12-25(7-5-16(14)20-19-15)18(27)4-3-6-26-17(21-22-23-26)13-24-8-10-28-11-9-24/h2-13H2,1H3,(H,19,20)
• InChIKey: USSMIDAGXVFWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 3-ethyl-5-{4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]butanoyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468936
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.66428894
• LogD (pH = 7.4): -0.61605746
• Log P: -0.61540747
• 摩尔折射率: 118.4493 cm^3
• 极化性: 39.530643 Å^3
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.41
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 7