1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 845488
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)NCC2(CC2)Cn2nccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H22N6O/c1-15-20-10-12-25(15)17-5-3-16(4-6-17)23-18(26)21-13-19(7-8-19)14-24-11-2-9-22-24/h2-6,9-12H,7-8,13-14H2,1H3,(H2,21,23,26)
• InChIKey: KKPVEAYIHGAOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)phenyl]-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.94898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8324867
• LogD (pH = 7.4): 1.6505891
• Log P: 1.7848059
• 摩尔折射率: 121.6984 cm^3
• 极化性: 38.229668 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.24
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6