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

• ChemBase编号: 514379
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2nnccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccnn1)Cn1cccn1
• InChI: InChI=1S/C17H20N8O/c1-23-15(12-25-10-4-8-19-25)21-22-16(23)13-5-3-9-24(11-13)17(26)14-6-2-7-18-20-14/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3
• InChIKey: ZBLAUIVPXBCYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridazine
• IUPAC传统名: 3-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridazine
• 别名: 3-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6217108
• LogD (pH = 7.4): -0.621429
• Log P: -0.62142545
• 摩尔折射率: 109.2578 cm^3
• 极化性: 35.378525 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -1.56
• LOG S: -1.75
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4