{1-[1-(5-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 629916
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)N1CCC(n2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)c1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O/c19-11-14-12-25(23-20-14)15-6-8-24(9-7-15)18(26)17-10-16(21-22-17)13-4-2-1-3-5-13/h1-5,10,12,15H,6-9,11,19H2,(H,21,22)
• InChIKey: UOCBZSUBHHHVFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.048007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9711983
• LogD (pH = 7.4): -0.30648875
• Log P: 0.48602018
• 摩尔折射率: 109.9915 cm^3
• 极化性: 38.287243 Å^3
• 极化表面积: 105.72 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: 2
• Log P: -0.27
• LOG S: -2.85
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 4