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

• ChemBase编号: 573159
• 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)c2n(ccc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccn1C)Cn1cncc1
• InChI: InChI=1S/C19H25N7O/c1-3-26-17(13-24-12-8-20-14-24)21-22-18(26)15-6-10-25(11-7-15)19(27)16-5-4-9-23(16)2/h4-5,8-9,12,14-15H,3,6-7,10-11,13H2,1-2H3
• InChIKey: JUTHMDDCFHJOFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23349313
• LogD (pH = 7.4): 0.23126519
• Log P: 0.2919744
• 摩尔折射率: 105.3071 cm^3
• 极化性: 38.438942 Å^3
• 极化表面积: 73.77 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: 0
• Log P: -0.78
• LOG S: -2.52
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 5