6-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 398431
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2nc(C#N)ccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C18H21N9/c1-2-27-17(11-26-13-20-12-21-26)23-24-18(27)14-6-8-25(9-7-14)16-5-3-4-15(10-19)22-16/h3-5,12-14H,2,6-9,11H2,1H3
• InChIKey: HMQQNYNGPNHPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1321131
• LogD (pH = 7.4): 1.1333152
• Log P: 1.1333305
• 摩尔折射率: 115.0631 cm^3
• 极化性: 37.257397 Å^3
• 极化表面积: 101.34 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: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.56
• 极化表面积: 101.34 Å^2
• 可自由旋转的化学键: 5