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

• ChemBase编号: 615081
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncccc2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccccn1)Cn1cncc1
• InChI: InChI=1S/C18H21N7O/c1-23-16(12-24-11-8-19-13-24)21-22-17(23)14-5-9-25(10-6-14)18(26)15-4-2-3-7-20-15/h2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3
• InChIKey: KBFADVYJZHBVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -0.6457116
• LogD (pH = 7.4): -0.18092665
• Log P: -0.12021696
• 摩尔折射率: 98.4966 cm^3
• 极化性: 36.237564 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.37
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4