(3S,4S)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 602289
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: Cn1nc(c(c1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-21-11-16(19(20-21)15-5-3-2-4-6-15)12-22-13-17(18(24)14-22)23-7-9-25-10-8-23/h2-6,11,17-18,24H,7-10,12-14H2,1H3/t17-,18-/m0/s1
• InChIKey: FNISHKNBCXIXSN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5409778
• LogD (pH = 7.4): 0.19068852
• Log P: 1.4336296
• 摩尔折射率: 109.0256 cm^3
• 极化性: 39.33135 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.21
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4