N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 672139
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O3/c25-13-16-8-7-15(27-16)12-24-9-3-4-14(11-24)10-21-20(26)19-17-5-1-2-6-18(17)22-23-19/h1-2,5-8,14,25H,3-4,9-13H2,(H,21,26)(H,22,23)
• InChIKey: VXPPEBULTVLUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.231297
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2971249
• LogD (pH = 7.4): 0.47068754
• Log P: 0.9949256
• 摩尔折射率: 103.5434 cm^3
• 极化性: 40.084873 Å^3
• 极化表面积: 94.39 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: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.8
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 6