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

• ChemBase编号: 788382
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2ccncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccncc1)Cn1ccnc1C
• InChI: InChI=1S/C19H25N7/c1-15-21-9-11-26(15)14-18-22-23-19(24(18)2)17-4-3-10-25(13-17)12-16-5-7-20-8-6-16/h5-9,11,17H,3-4,10,12-14H2,1-2H3
• InChIKey: XROKGHGGJKKJNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4906077
• LogD (pH = 7.4): -0.960998
• Log P: 0.41630924
• 摩尔折射率: 102.8262 cm^3
• 极化性: 38.41835 Å^3
• 极化表面积: 64.66 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: 0.07
• LOG S: -0.82
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5