1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)urea

• ChemBase编号: 380012
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)Nc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: CC(N(C(=O)Nc1ccc(cc1)n1ccnc1C)Cc1nccn1C)C
• InChI: InChI=1S/C19H24N6O/c1-14(2)25(13-18-21-9-11-23(18)4)19(26)22-16-5-7-17(8-6-16)24-12-10-20-15(24)3/h5-12,14H,13H2,1-4H3,(H,22,26)
• InChIKey: ZPINVDPOXMHQCI-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-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-[4-(2-methylimidazol-1-yl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.709983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38704214
• LogD (pH = 7.4): 1.7353872
• Log P: 1.8872206
• 摩尔折射率: 112.7387 cm^3
• 极化性: 38.88153 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5