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

• ChemBase编号: 479257
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n1(c(nnc1C1CCN(c2nnc(cc2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H24N8/c1-14-2-5-17(22-21-14)26-9-6-15(7-10-26)19-24-23-18(27(19)16-3-4-16)12-25-11-8-20-13-25/h2,5,8,11,13,15-16H,3-4,6-7,9-10,12H2,1H3
• InChIKey: LNNTVXPJHGOATQ-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}-6-methylpyridazine
• IUPAC传统名: 3-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridazine
• 别名: 3-{4-[4-cyclopropyl-5-(1H-imidazol-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): -0.04435322
• LogD (pH = 7.4): 0.45444614
• Log P: 0.5156064
• 摩尔折射率: 106.4049 cm^3
• 极化性: 38.282112 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: -0.21
• LOG S: -2.99
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5