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

• ChemBase编号: 573329
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N(CC1CN(C(C)C)CCC1)C
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N(CC1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)23-9-5-6-14(12-23)11-22(3)19(24)18-16-10-15(25-4)7-8-17(16)20-21-18/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3,(H,20,21)
• InChIKey: UBDBSAFTUJCCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-isopropylpiperidin-3-yl)methyl]-5-methoxy-N-methyl-1H-indazole-3-carboxamide
• 别名: N-[(1-isopropyl-3-piperidinyl)methyl]-5-methoxy-N-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.444109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2201439
• LogD (pH = 7.4): 0.16804136
• Log P: 1.8952209
• 摩尔折射率: 100.3738 cm^3
• 极化性: 39.216843 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.96
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5