3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine

• ChemBase编号: 781498
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2nnccc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1ccc(nn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H22N8/c1-3-16(21-19-8-1)24-11-6-14(7-12-24)18-23-22-17(26(18)15-4-5-15)13-25-10-2-9-20-25/h1-3,8-10,14-15H,4-7,11-13H2
• InChIKey: ZTVIMOJKUXFDLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.82

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69098246
• LogD (pH = 7.4): 0.7066867
• Log P: 0.7068903
• 摩尔折射率: 112.8653 cm^3
• 极化性: 36.514904 Å^3
• 极化表面积: 77.55 Å^2