[(3R,4R)-4-(azepan-1-ylmethyl)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 498711
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1)c1cc(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H34N4O/c1-19-7-6-8-23(11-19)27-14-20(12-24-27)13-26-16-21(22(17-26)18-28)15-25-9-4-2-3-5-10-25/h6-8,11-12,14,21-22,28H,2-5,9-10,13,15-18H2,1H3/t21-,22-/m1/s1
• InChIKey: PEFMFAGWKQYVQN-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-(azepan-1-ylmethyl)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1919913
• LogD (pH = 7.4): -0.16425444
• Log P: 2.863063
• 摩尔折射率: 116.6174 cm^3
• 极化性: 45.35171 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: 2.89
• LOG S: -3.45
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6