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

• ChemBase编号: 414164
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)c2c[nH]cc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1c[nH]cc1)Cn1ccnc1C
• InChI: InChI=1S/C18H23N7O/c1-13-20-7-9-24(13)12-16-21-22-17(23(16)2)15-4-3-8-25(11-15)18(26)14-5-6-19-10-14/h5-7,9-10,15,19H,3-4,8,11-12H2,1-2H3
• InChIKey: LXNTTZIZRXJHHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.706991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9346243
• LogD (pH = 7.4): -0.1518415
• Log P: 0.070461445
• 摩尔折射率: 100.071 cm^3
• 极化性: 36.60687 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: -1.28
• LOG S: -1.99
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4