N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 548890
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H23N7O/c27-19(18-13-26(25-24-18)12-14-5-4-8-20-10-14)21-11-16-9-17(23-22-16)15-6-2-1-3-7-15/h1-3,6-7,9,13-14,20H,4-5,8,10-12H2,(H,21,27)(H,22,23)
• InChIKey: HUWLKXUHEWQGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726814
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6230829
• LogD (pH = 7.4): -1.1512012
• Log P: 1.4568002
• 摩尔折射率: 114.7388 cm^3
• 极化性: 40.055653 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.82
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6