N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 364173
• 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)cc(cc2)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)23-9-7-15(8-10-23)19(24)20-12-17-16-11-14(3)5-6-18(16)22(4)21-17/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,20,24)
• InChIKey: DJZXAIUVOPGUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.576446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1548687
• LogD (pH = 7.4): 0.16158971
• Log P: 2.2195008
• 摩尔折射率: 108.619 cm^3
• 极化性: 38.602077 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4