4-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzamide

• ChemBase编号: 843279
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccc(C(=O)N)cc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)C(=O)N)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-25-18(14-27-10-2-9-22-27)23-24-20(25)17-7-11-26(12-8-17)13-15-3-5-16(6-4-15)19(21)28/h2-6,9-10,17H,7-8,11-14H2,1H3,(H2,21,28)
• InChIKey: IMTVMELPOPCFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzamide
• IUPAC传统名: 4-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzamide
• 别名: 4-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.487337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3163233
• LogD (pH = 7.4): -0.55860484
• Log P: 0.5283038
• 摩尔折射率: 120.8267 cm^3
• 极化性: 40.388397 Å^3
• 极化表面积: 94.86 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: 1
• Log P: 0.28
• LOG S: -3.52
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6