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

• ChemBase编号: 511917
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c([nH]cc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cc[nH]c1C)Cn1cccn1
• InChI: InChI=1S/C18H23N7O/c1-13-15(4-8-19-13)18(26)24-10-5-14(6-11-24)17-22-21-16(23(17)2)12-25-9-3-7-20-25/h3-4,7-9,14,19H,5-6,10-12H2,1-2H3
• InChIKey: FZZLHVJADQZKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): 0.31341448
• LogD (pH = 7.4): 0.31370094
• Log P: 0.31370458
• 摩尔折射率: 111.9859 cm^3
• 极化性: 36.601 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: -0.57
• LOG S: -2.6
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4