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

• ChemBase编号: 423825
• 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)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccn1)Cn1cncc1
• InChI: InChI=1S/C19H25N7/c1-2-26-18(14-25-12-9-20-15-25)22-23-19(26)16-6-10-24(11-7-16)13-17-5-3-4-8-21-17/h3-5,8-9,12,15-16H,2,6-7,10-11,13-14H2,1H3
• InChIKey: JUIXRRPNGZJQMO-UHFFFAOYSA-N

名称和登记号

名称

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

• Log P: 0.5756169
• 摩尔折射率: 102.7659 cm^3
• 极化性: 38.49673 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8662304
• LogD (pH = 7.4): 0.20174785

Provided by Chembridge

• 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
• 质子受体: 5
• 质子供体: 0