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

• ChemBase编号: 709250
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(nnn(c1)CC1CN(Cc2n(c(nc2)C)C)CCC1)c1ncccc1
• Canonical SMILES: Cn1c(cnc1C)CN1CCCC(C1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C19H25N7/c1-15-21-10-17(24(15)2)13-25-9-5-6-16(11-25)12-26-14-19(22-23-26)18-7-3-4-8-20-18/h3-4,7-8,10,14,16H,5-6,9,11-13H2,1-2H3
• InChIKey: RYSXGISTTDNIHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.418543
• LogD (pH = 7.4): 0.53318566
• Log P: 1.6231922
• 摩尔折射率: 112.5063 cm^3
• 极化性: 39.86858 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: 1.44
• LOG S: -1.99
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5