1-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-benzotriazole

• ChemBase编号: 502845
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1n(c2c(n1)cccc2)C1CCN(C(=O)c2[nH]nc(c2)CCC)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)n1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O/c1-2-5-13-12-16(20-19-13)18(25)23-10-8-14(9-11-23)24-17-7-4-3-6-15(17)21-22-24/h3-4,6-7,12,14H,2,5,8-11H2,1H3,(H,19,20)
• InChIKey: QWUKZJVGQYQEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-[1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-1,2,3-benzotriazole
• 别名: 1-{1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 9.769017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.033344
• LogD (pH = 7.4): 2.031684
• Log P: 2.033493
• 摩尔折射率: 107.0512 cm^3
• 极化性: 36.933525 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.04
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4