2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 674965
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: c12c(n[nH]c1CCN(C(=O)Cn1c(nnn1)CN1CCC(CC1)C)C2)C(C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C19H30N8O/c1-13(2)19-15-10-26(9-6-16(15)20-22-19)18(28)12-27-17(21-23-24-27)11-25-7-4-14(3)5-8-25/h13-14H,4-12H2,1-3H3,(H,20,22)
• InChIKey: WEMRHHAYMUUZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 1-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 3-isopropyl-5-({5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.407054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1921165
• LogD (pH = 7.4): 0.7165069
• Log P: 0.75779057
• 摩尔折射率: 121.1855 cm^3
• 极化性: 40.63976 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.79
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5