N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 318739
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c2c(c1CNC(=O)CCC1N(C)CCCC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C19H28N4O/c1-3-23-18-10-5-4-9-16(18)17(21-23)14-20-19(24)12-11-15-8-6-7-13-22(15)2/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H,20,24)
• InChIKey: CLMQLSMBTTWABD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.792651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2575219
• LogD (pH = 7.4): 0.019643428
• Log P: 2.1301842
• 摩尔折射率: 108.1283 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: 2.34
• LOG S: -3.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6