N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 735735
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c2c(c1CNC(=O)CC1CCN(CC1)CC)cccc2)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C19H28N4O/c1-3-22-11-9-15(10-12-22)13-19(24)20-14-17-16-7-5-6-8-18(16)23(4-2)21-17/h5-8,15H,3-4,9-14H2,1-2H3,(H,20,24)
• InChIKey: XUCUOPAZWAZNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.789121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3894976
• LogD (pH = 7.4): 0.18076153
• Log P: 1.8349138
• 摩尔折射率: 108.4827 cm^3
• 极化性: 38.68267 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6