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

• ChemBase编号: 691507
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN4O/c21-19-3-5-20(6-4-19)25-11-16(9-22-25)10-24-13-17(18(14-24)15-26)12-23-7-1-2-8-23/h3-6,9,11,17-18,26H,1-2,7-8,10,12-15H2/t17-,18-/m1/s1
• InChIKey: DSMJICKBFGXNAV-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[1-(4-chlorophenyl)pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[1-(4-chlorophenyl)-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): -2.9233751
• LogD (pH = 7.4): -0.6710648
• Log P: 2.0645492
• 摩尔折射率: 107.179 cm^3
• 极化性: 41.72571 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: 1.9
• LOG S: -2.55
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6