3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[4-(1H-imidazol-1-yl)phenyl]-3-methylurea

• ChemBase编号: 499633
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)Nc1ccc(n2cncc2)cc1)C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)n1ccnc1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N6O/c1-14-18(15(2)23-22-14)5-4-11-24(3)19(26)21-16-6-8-17(9-7-16)25-12-10-20-13-25/h6-10,12-13H,4-5,11H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: AOMRCERALSQHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[4-(1H-imidazol-1-yl)phenyl]-3-methylurea
• IUPAC传统名: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[4-(imidazol-1-yl)phenyl]-3-methylurea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-[4-(1H-imidazol-1-yl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 14.685217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7019645
• LogD (pH = 7.4): 2.148154
• Log P: 2.1807458
• 摩尔折射率: 114.7367 cm^3
• 极化性: 38.874874 Å^3
• 极化表面积: 78.84 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: 2.38
• LOG S: -3.8
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6