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

• ChemBase编号: 354496
• 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(c2c(C#N)ccc(n2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nnc(n1C)Cn1cncn1)C
• InChI: InChI=1S/C18H21N9/c1-13-3-4-15(9-19)17(22-13)26-7-5-14(6-8-26)18-24-23-16(25(18)2)10-27-12-20-11-21-27/h3-4,11-12,14H,5-8,10H2,1-2H3
• InChIKey: DNQHFPSRPZARSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5162219
• LogD (pH = 7.4): 0.5219688
• Log P: 0.5220424
• 摩尔折射率: 115.278 cm^3
• 极化性: 37.179245 Å^3
• 极化表面积: 101.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.65
• 极化表面积: 101.34 Å^2
• 可自由旋转的化学键: 4