1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 708566
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H21ClN4O/c1-18-16(22)14-7-3-4-9-21(14)10-12-15-11(17)6-5-8-13(15)20(2)19-12/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,22)
• InChIKey: FCTMEIMCQMSGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(4-chloro-1-methylindazol-3-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.91039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3193725
• LogD (pH = 7.4): 1.9834254
• Log P: 2.0039363
• 摩尔折射率: 98.8052 cm^3
• 极化性: 35.012745 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3