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

• ChemBase编号: 818758
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-26(13-17-11-22-24-19(17)16-7-3-2-4-8-16)20(28)18-14-27(25-23-18)12-15-6-5-9-21-10-15/h2-4,7-8,11,14-15,21H,5-6,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: PTYZSXMRAJCOAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.319429
• LogD (pH = 7.4): -0.84851116
• Log P: 1.9117212
• 摩尔折射率: 119.758 cm^3
• 极化性: 41.897057 Å^3
• 极化表面积: 91.73 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: 2
• Log P: 0.71
• LOG S: -2.57
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6