2-chloro-N-(1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 732857
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NC)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-20-17(25)12-23-10-7-13(8-11-23)24-16(6-9-21-24)22-18(26)14-4-2-3-5-15(14)19/h2-6,9,13H,7-8,10-12H2,1H3,(H,20,25)(H,22,26)
• InChIKey: RDMXSLMSWWEZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{1-[(methylcarbamoyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-chloro-N-(1-{1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.207013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7448483
• LogD (pH = 7.4): 0.8282034
• Log P: 1.1078492
• 摩尔折射率: 112.8076 cm^3
• 极化性: 38.327095 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.13
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5