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

• ChemBase编号: 496147
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1C1CCN(Cc2cnccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccnc1)Cn1cncc1
• InChI: InChI=1S/C19H25N7/c1-2-26-18(14-25-11-8-21-15-25)22-23-19(26)17-5-9-24(10-6-17)13-16-4-3-7-20-12-16/h3-4,7-8,11-12,15,17H,2,5-6,9-10,13-14H2,1H3
• InChIKey: NPSQWJFSGVZURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -2.655093
• LogD (pH = 7.4): -0.41694576
• Log P: 0.494145
• 摩尔折射率: 103.2881 cm^3
• 极化性: 38.495895 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: 0.19
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6