(3R,4R)-3-cyclopropyl-4-methyl-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-ol

• ChemBase编号: 601745
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)c1nnc(c2n(ccn2)C)cc1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C16H21N5O/c1-11-9-21(10-16(11,22)12-3-4-12)14-6-5-13(18-19-14)15-17-7-8-20(15)2/h5-8,11-12,22H,3-4,9-10H2,1-2H3/t11-,16+/m1/s1
• InChIKey: QJFKTLCNRXSKMP-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.936747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4339646
• LogD (pH = 7.4): 1.4358763
• Log P: 1.4359008
• 摩尔折射率: 96.1945 cm^3
• 极化性: 32.42931 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.86
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3