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

• ChemBase编号: 735100
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnc1C1CCN(c2cc(C(=O)N)ccn2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccc(c1)C(=O)N)Cn1cncc1
• InChI: InChI=1S/C19H24N8O/c1-2-27-17(12-25-10-7-21-13-25)23-24-19(27)14-4-8-26(9-5-14)16-11-15(18(20)28)3-6-22-16/h3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3,(H2,20,28)
• InChIKey: UKHYWOSUVBRMQD-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}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.856325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4876982
• LogD (pH = 7.4): 0.044249557
• Log P: 0.105889924
• 摩尔折射率: 108.5659 cm^3
• 极化性: 39.145153 Å^3
• 极化表面积: 107.75 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: 1
• Log P: 0.1
• LOG S: -3.37
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 6