2-[(4-{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: 841430
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccn1)Cn1ccnc1C
• InChI: InChI=1S/C19H25N7/c1-15-20-9-12-26(15)14-18-22-23-19(24(18)2)16-6-10-25(11-7-16)13-17-5-3-4-8-21-17/h3-5,8-9,12,16H,6-7,10-11,13-14H2,1-2H3
• InChIKey: SWMJHZZESSRWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{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: 2-[(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 2-[(4-{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): -2.5812151
• LogD (pH = 7.4): -0.19424087
• Log P: 0.34187368
• 摩尔折射率: 102.458 cm^3
• 极化性: 38.41973 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: -0.03
• LOG S: -0.74
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5