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

• ChemBase编号: 531236
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2nnccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccnn1)CN1CCCCC1
• InChI: InChI=1S/C19H27N7O/c1-24-17(14-25-10-3-2-4-11-25)22-23-18(24)15-7-6-12-26(13-15)19(27)16-8-5-9-20-21-16/h5,8-9,15H,2-4,6-7,10-14H2,1H3
• InChIKey: GXQRZMCWTQRZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridazine
• IUPAC传统名: 3-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridazine
• 别名: 3-({3-[4-methyl-5-(piperidin-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): -1.3924961
• LogD (pH = 7.4): -0.10052068
• Log P: 0.018004287
• 摩尔折射率: 106.4265 cm^3
• 极化性: 39.019745 Å^3
• 极化表面积: 80.04 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: -0.4
• LOG S: -2.86
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4