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

• ChemBase编号: 823411
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccccn1)Cn1cncc1
• InChI: InChI=1S/C19H23N7O/c1-2-26-17(13-24-12-9-20-14-24)22-23-18(26)15-6-10-25(11-7-15)19(27)16-5-3-4-8-21-16/h3-5,8-9,12,14-15H,2,6-7,10-11,13H2,1H3
• InChIKey: XADGAYOUPTVEIC-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]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2888921
• LogD (pH = 7.4): 0.1758816
• Log P: 0.236591
• 摩尔折射率: 103.2452 cm^3
• 极化性: 38.07269 Å^3
• 极化表面积: 81.73 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: -0.29
• LOG S: -2.93
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5