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

• ChemBase编号: 387499
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]ccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc[nH]1)Cn1ccnc1C
• InChI: InChI=1S/C19H25N7O/c1-3-26-17(13-25-12-9-20-14(25)2)22-23-18(26)15-6-10-24(11-7-15)19(27)16-5-4-8-21-16/h4-5,8-9,12,15,21H,3,6-7,10-11,13H2,1-2H3
• InChIKey: XNNIPHXOQHNJOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81371915
• LogD (pH = 7.4): -0.03093957
• Log P: 0.19136307
• 摩尔折射率: 104.8511 cm^3
• 极化性: 38.442543 Å^3
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.2
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5