4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(1H-indazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 477865
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1CC(N(Cc2cocc2)CC1)CCO)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C19H23N5O3/c25-7-3-17-12-24(6-5-23(17)11-14-4-8-27-13-14)19(26)21-16-1-2-18-15(9-16)10-20-22-18/h1-2,4,8-10,13,17,25H,3,5-7,11-12H2,(H,20,22)(H,21,26)
• InChIKey: GAAJRJRKTIEUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(1H-indazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(1H-indazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(3-furylmethyl)-3-(2-hydroxyethyl)-N-1H-indazol-5-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.112403
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.28861895
• LogD (pH = 7.4): 0.7329445
• Log P: 0.7892877
• 摩尔折射率: 103.4102 cm^3
• 极化性: 39.57783 Å^3
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.39
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 5