1-(2-chloropyridin-3-yl)-3-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea

• ChemBase编号: 448126
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)Nc1c(nccc1)Cl
• Canonical SMILES: O=C(Nc1cccnc1Cl)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C15H18ClN5O/c1-11-17-7-8-21(11)10-15(4-5-15)9-19-14(22)20-12-3-2-6-18-13(12)16/h2-3,6-8H,4-5,9-10H2,1H3,(H2,19,20,22)
• InChIKey: QJAJARHAVYNMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridin-3-yl)-3-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea
• IUPAC传统名: 1-(2-chloropyridin-3-yl)-3-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)urea
• 别名: N-(2-chloropyridin-3-yl)-N'-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 11.373409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29317766
• LogD (pH = 7.4): 1.0621347
• Log P: 1.3055367
• 摩尔折射率: 86.4073 cm^3
• 极化性: 32.24083 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.43
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5