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

• ChemBase编号: 710334
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1ccc(n2nccc2)cc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H27N5O/c1-21-9-11-23(12-10-21)18-14-22(15-19(18)25)13-16-3-5-17(6-4-16)24-8-2-7-20-24/h2-8,18-19,25H,9-15H2,1H3/t18-,19-/m0/s1
• InChIKey: KIFOFWXTBYEJHL-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8528652
• LogD (pH = 7.4): -0.6316172
• Log P: 1.1241324
• 摩尔折射率: 100.6953 cm^3
• 极化性: 39.572845 Å^3
• 极化表面积: 47.77 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -0.23
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4