1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 724163
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(Cc3cc(CO)ccc3)CC1)CCCC2
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H29N3O2/c26-15-18-5-3-4-16(13-18)12-17-10-11-25(14-17)22(27)9-8-21-19-6-1-2-7-20(19)23-24-21/h3-5,13,17,26H,1-2,6-12,14-15H2,(H,23,24)
• InChIKey: KDIGEDKYQQKPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: [3-({1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.877974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.672019
• LogD (pH = 7.4): 2.672211
• Log P: 2.6722133
• 摩尔折射率: 107.884 cm^3
• 极化性: 40.874294 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.46
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6