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

• ChemBase编号: 477081
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1cc(C)cc2)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C26H34N4O2/c1-4-30(26(31)25-23-15-19(2)10-11-24(23)27-28-25)18-21-8-6-13-29(17-21)14-12-20-7-5-9-22(16-20)32-3/h5,7,9-11,15-16,21H,4,6,8,12-14,17-18H2,1-3H3,(H,27,28)
• InChIKey: WRLDCXBFMFNRKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.400956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1349568
• LogD (pH = 7.4): 2.8027527
• Log P: 4.062933
• 摩尔折射率: 130.3638 cm^3
• 极化性: 50.51836 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.27
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6