3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine

• ChemBase编号: 822475
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(n(c(nn1)C1CCN(c2nnc(cc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N8/c1-14-3-6-17(22-21-14)25-11-7-15(8-12-25)19-24-23-18(27(19)16-4-5-16)13-26-10-2-9-20-26/h2-3,6,9-10,15-16H,4-5,7-8,11-13H2,1H3
• InChIKey: JQGCNOWYOQGFMC-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}-6-methylpyridazine
• IUPAC传统名: 3-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine
• 别名: 3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8036368
• LogD (pH = 7.4): 0.8378077
• Log P: 0.8382605
• 摩尔折射率: 117.4568 cm^3
• 极化性: 38.275974 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: 0.17
• LOG S: -3.31
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5