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

• ChemBase编号: 738453
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1(c(nnc1C1CCN(c2nnccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1ccc(nn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H22N8/c1-2-16(21-20-7-1)25-9-5-14(6-10-25)18-23-22-17(26(18)15-3-4-15)12-24-11-8-19-13-24/h1-2,7-8,11,13-15H,3-6,9-10,12H2
• InChIKey: HDILUQJLBHHZJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15700752
• LogD (pH = 7.4): 0.3233251
• Log P: 0.38423628
• 摩尔折射率: 101.8134 cm^3
• 极化性: 36.521027 Å^3
• 极化表面积: 77.55 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: -0.67
• LOG S: -2.49
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5