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

• ChemBase编号: 691783
• 分子式: C18H21ClN6O2
• 平均质量: 388.85134
• 单一同位素质量: 388.14145162
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2oc(cc2)Cl)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(o1)Cl)Cn1cccn1
• InChI: InChI=1S/C18H21ClN6O2/c1-2-25-16(12-24-9-3-8-20-24)21-22-17(25)13-6-10-23(11-7-13)18(26)14-4-5-15(19)27-14/h3-5,8-9,13H,2,6-7,10-12H2,1H3
• InChIKey: RYFTXSHXYGKCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chlorofuran-2-carbonyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-chlorofuran-2-carbonyl)-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(5-chloro-2-furoyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77008766
• LogD (pH = 7.4): 0.77036554
• Log P: 0.7703691
• 摩尔折射率: 114.0228 cm^3
• 极化性: 37.87196 Å^3
• 极化表面积: 81.98 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.65
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5