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

• ChemBase编号: 448030
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1n(c2c(c1CNC(=O)CC1CCN(CC1)C(C)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-4-24-19-8-6-5-7-17(19)18(22-24)14-21-20(25)13-16-9-11-23(12-10-16)15(2)3/h5-8,15-16H,4,9-14H2,1-3H3,(H,21,25)
• InChIKey: ZPUHVEFBQKMWRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.821795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.083213
• LogD (pH = 7.4): 0.32691172
• Log P: 2.251489
• 摩尔折射率: 112.9015 cm^3
• 极化性: 40.52814 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: 2.73
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6