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

• ChemBase编号: 542273
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H33N5O/c1-22-7-9-24(10-8-22)17-13-23(14-18(17)25)12-16-11-20-21-19(16)15-5-3-2-4-6-15/h11,15,17-18,25H,2-10,12-14H2,1H3,(H,20,21)/t17-,18-/m0/s1
• InChIKey: SWVSHXNCJXYYTG-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.087199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9469829
• LogD (pH = 7.4): 0.28300115
• Log P: 1.5873703
• 摩尔折射率: 101.8147 cm^3
• 极化性: 39.529957 Å^3
• 极化表面积: 58.63 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: 2
• Log P: 0.19
• LOG S: -0.89
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4