1-({4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 503179
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(Cn2nnnc2)cc1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H21N7O/c1-12(2)17-15-10-24(8-7-16(15)20-21-17)18(26)14-5-3-13(4-6-14)9-25-11-19-22-23-25/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)
• InChIKey: LUDRUPAZRYQKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[(4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)methyl]-1,2,3,4-tetrazole
• 别名: 3-isopropyl-5-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.406942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5094281
• LogD (pH = 7.4): 1.5099087
• Log P: 1.5099149
• 摩尔折射率: 112.4094 cm^3
• 极化性: 36.2438 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.1
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4