2-{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 824703
• 分子式: C19H21ClN6O
• 平均质量: 384.86264
• 单一同位素质量: 384.146537
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H21ClN6O/c1-24-16-6-2-5-14(20)17(16)15(23-24)12-25-8-10-26(11-9-25)19-13(18(21)27)4-3-7-22-19/h2-7H,8-12H2,1H3,(H2,21,27)
• InChIKey: COFVMCNTCXGXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(4-chloro-1-methylindazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3124336
• LogD (pH = 7.4): 1.9916933
• Log P: 2.0125623
• 摩尔折射率: 117.898 cm^3
• 极化性: 40.953968 Å^3
• 极化表面积: 80.28 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.42
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4