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

• ChemBase编号: 512439
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(n(nnn1)CCCC(=O)N1Cc2c(n[nH]c2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H24N8O2/c25-16(23-5-3-14-13(11-23)10-17-18-14)2-1-4-24-15(19-20-21-24)12-22-6-8-26-9-7-22/h10H,1-9,11-12H2,(H,17,18)
• InChIKey: CMJZXTKNLDBQGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643763
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1571026
• LogD (pH = 7.4): -1.1094328
• Log P: -1.1087897
• 摩尔折射率: 108.6652 cm^3
• 极化性: 35.947826 Å^3
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.36
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 6