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

• ChemBase编号: 554805
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c([nH]cc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cc[nH]c1C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O/c1-13-15(3-6-20-13)18(26)25-8-4-14(5-9-25)17-22-21-16(23(17)2)11-24-10-7-19-12-24/h3,6-7,10,12,14,20H,4-5,8-9,11H2,1-2H3
• InChIKey: JFFSIHDFAQCZGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53442854
• LogD (pH = 7.4): -0.069658935
• Log P: -0.008949422
• 摩尔折射率: 100.934 cm^3
• 极化性: 36.607117 Å^3
• 极化表面积: 84.63 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: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.28
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4