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

• ChemBase编号: 389675
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C16H19ClN4O/c1-11-15(17)14(20-19-11)10-21-8-4-5-12(9-21)16(22)13-6-2-3-7-18-13/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,20)
• InChIKey: BAXYUGHZZPZORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 13.733499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2390087
• LogD (pH = 7.4): 1.9985186
• Log P: 2.0256777
• 摩尔折射率: 87.078 cm^3
• 极化性: 33.25322 Å^3
• 极化表面积: 61.88 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: 2.44
• LOG S: -2.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4