[(3R,4S)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 574854
• 分子式: C21H39N5O
• 平均质量: 377.56726
• 单一同位素质量: 377.31546089
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C21H39N5O/c1-16(2)26-18(4)21(17(3)22-26)14-25-12-19(20(13-25)15-27)11-24-8-6-7-23(5)9-10-24/h16,19-20,27H,6-15H2,1-5H3/t19-,20-/m1/s1
• InChIKey: DISKYTNBYLNPEL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.893588
• LogD (pH = 7.4): -2.9848714
• Log P: 0.4081423
• 摩尔折射率: 125.199 cm^3
• 极化性: 43.78597 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.45
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6