1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 595261
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCc2cn(nc2)C)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCCC1)NCc1cnn(c1)C
• InChI: InChI=1S/C18H22ClN5O2/c1-23-12-13(11-21-23)10-20-18(26)22-16-9-14(5-6-15(16)19)17(25)24-7-3-2-4-8-24/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H2,20,22,26)
• InChIKey: ZSHMTXBWVWOZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-N'-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.010454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0057423
• LogD (pH = 7.4): 2.005812
• Log P: 2.0058231
• 摩尔折射率: 113.829 cm^3
• 极化性: 37.756107 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.86
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4