3-cyclopropyl-1-[4-(3-methylpyridin-4-yl)phenyl]urea

• ChemBase编号: 391724
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: C(=O)(NC1CC1)Nc1ccc(c2c(cncc2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccncc1C)NC1CC1
• InChI: InChI=1S/C16H17N3O/c1-11-10-17-9-8-15(11)12-2-4-13(5-3-12)18-16(20)19-14-6-7-14/h2-5,8-10,14H,6-7H2,1H3,(H2,18,19,20)
• InChIKey: LHPXTIKIJBDJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[4-(3-methylpyridin-4-yl)phenyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[4-(3-methylpyridin-4-yl)phenyl]urea
• 别名: N-cyclopropyl-N'-[4-(3-methylpyridin-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.503481
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2083788
• LogD (pH = 7.4): 2.5034914
• Log P: 2.5096257
• 摩尔折射率: 79.7261 cm^3
• 极化性: 31.12851 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.38
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3