N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 746405
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c2c(c1CNC(=O)CCC1CN(CCC1)C)cc(cc2)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H28N4O/c1-14-6-8-18-16(11-14)17(21-23(18)3)12-20-19(24)9-7-15-5-4-10-22(2)13-15/h6,8,11,15H,4-5,7,9-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: XGWBHSPTCXGAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.804561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0864452
• LogD (pH = 7.4): 0.4626249
• Log P: 2.1572418
• 摩尔折射率: 108.5507 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5