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

• ChemBase编号: 545822
• 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(c2nccc(C#N)c2)CC1)CC)Cn1ncnc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C18H21N9/c1-2-27-17(11-26-13-20-12-22-26)23-24-18(27)15-4-7-25(8-5-15)16-9-14(10-19)3-6-21-16/h3,6,9,12-13,15H,2,4-5,7-8,11H2,1H3
• InChIKey: XRQOUXFTCIVCNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.74637794
• LogD (pH = 7.4): 0.7474663
• Log P: 0.7474802
• 摩尔折射率: 115.4351 cm^3
• 极化性: 37.251503 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: 0.05
• LOG S: -3.47
• 极化表面积: 101.34 Å^2
• 可自由旋转的化学键: 5