1-({4-methyl-5-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

• ChemBase编号: 701091
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nnccc2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cccnn1
• InChI: InChI=1S/C19H27N7O2/c1-24-17(13-25-9-6-15(27)7-10-25)22-23-18(24)14-4-11-26(12-5-14)19(28)16-3-2-8-20-21-16/h2-3,8,14-15,27H,4-7,9-13H2,1H3
• InChIKey: IEMLQTNFOLNEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({4-methyl-5-[1-(pyridazin-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6149044
• LogD (pH = 7.4): -1.7110047
• Log P: -1.6702098
• 摩尔折射率: 108.1628 cm^3
• 极化性: 39.668262 Å^3
• 极化表面积: 100.27 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: 7
• 质子供体: 1
• Log P: -2.29
• LOG S: -1.36
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4