(3S)-1-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 785920
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1nc(cn1CC1CCN(c2nnc(cc2)C)CC1)CN1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C18H27N7O/c1-14-2-3-18(21-19-14)24-8-4-15(5-9-24)10-25-12-16(20-22-25)11-23-7-6-17(26)13-23/h2-3,12,15,17,26H,4-11,13H2,1H3/t17-/m0/s1
• InChIKey: ZJGCMTPQBVUAKP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3S)-1-[(1-{[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1933823
• LogD (pH = 7.4): 0.09946938
• Log P: 0.20811094
• 摩尔折射率: 113.5768 cm^3
• 极化性: 37.856102 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.05
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5