[(3R,4R)-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 595255
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(n(nc1C)c1ccccc1)C)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-17-22(18(2)26(23-17)21-8-4-3-5-9-21)15-25-13-19(20(14-25)16-27)12-24-10-6-7-11-24/h3-5,8-9,19-20,27H,6-7,10-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: OBKZAMOFTDYFOT-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6113255
• LogD (pH = 7.4): -1.1560563
• Log P: 1.791436
• 摩尔折射率: 112.1154 cm^3
• 极化性: 43.42305 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.78
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6