1-(4-methyl-1H-imidazole-5-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 325887
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nc[nH]2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-14-17(21-13-20-14)19(27)26-10-6-15(7-11-26)18-23-22-16(24(18)2)12-25-8-4-3-5-9-25/h13,15H,3-12H2,1-2H3,(H,20,21)
• InChIKey: VAXAZGFKGLCMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1H-imidazole-5-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-methyl-3H-imidazole-4-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 10.924006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9365025
• LogD (pH = 7.4): -0.51433504
• Log P: -0.39340985
• 摩尔折射率: 106.6699 cm^3
• 极化性: 39.384007 Å^3
• 极化表面积: 82.94 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: 1
• Log P: 0.62
• LOG S: -2.44
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4