1-(4-chloro-2-methylphenyl)-3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methylurea

• ChemBase编号: 757540
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)C)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H19ClN4O/c1-10-7-12(17)5-6-14(10)18-16(22)21(2)9-13-8-15(20-19-13)11-3-4-11/h5-8,11H,3-4,9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: WEHSGNAFMFZVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methylphenyl)-3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(4-chloro-2-methylphenyl)-3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methylurea
• 别名: N'-(4-chloro-2-methylphenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.435802
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1755674
• LogD (pH = 7.4): 3.1756866
• Log P: 3.1756885
• 摩尔折射率: 89.358 cm^3
• 极化性: 32.946472 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4