4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 475768
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H26N6O/c1-12(2)14-11-15(20-19-14)13-6-9-23(10-7-13)18(25)17-22-21-16-5-3-4-8-24(16)17/h11-13H,3-10H2,1-2H3,(H,19,20)
• InChIKey: GCZWPQKEVFPIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• 别名: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3796235
• LogD (pH = 7.4): 1.3804759
• Log P: 1.3804867
• 摩尔折射率: 98.6321 cm^3
• 极化性: 35.939342 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.75
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3