N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 694772
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c2c(c1CNC(=O)C1CCN(CC1)C(C)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-4-23-18-8-6-5-7-16(18)17(21-23)13-20-19(24)15-9-11-22(12-10-15)14(2)3/h5-8,14-15H,4,9-13H2,1-3H3,(H,20,24)
• InChIKey: VVLPLQSOSINUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.565259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3114797
• LogD (pH = 7.4): 0.0049763084
• Log P: 2.0628874
• 摩尔折射率: 108.3264 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5