2-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 454822
• 分子式: C15H19ClN6O
• 平均质量: 334.80396
• 单一同位素质量: 334.13088694
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H19ClN6O/c1-10-13(16)12(20-19-10)9-21-5-7-22(8-6-21)15-11(14(17)23)3-2-4-18-15/h2-4H,5-9H2,1H3,(H2,17,23)(H,19,20)
• InChIKey: LSMYEMHSQSFTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.442111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44639444
• LogD (pH = 7.4): 0.832116
• Log P: 0.8399077
• 摩尔折射率: 91.3455 cm^3
• 极化性: 33.52807 Å^3
• 极化表面积: 91.14 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: 2
• Log P: 0.86
• LOG S: -2.38
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4