(3S,4S)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 352062
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: n1(ncc(c1)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C24H30N6O2/c1-32-23-7-3-2-6-20(23)30-16-19(14-26-30)15-27-17-21(22(31)18-27)28-10-12-29(13-11-28)24-8-4-5-9-25-24/h2-9,14,16,21-22,31H,10-13,15,17-18H2,1H3/t21-,22-/m0/s1
• InChIKey: HTTBKKYQUBJCSC-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184797
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.61457163
• LogD (pH = 7.4): 1.4882512
• Log P: 2.2343664
• 摩尔折射率: 125.8136 cm^3
• 极化性: 48.55016 Å^3
• 极化表面积: 69.89 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: 7
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.54
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5