3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 471672
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Nc1cc(c2nnc([nH]2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H25N7O/c1-13-9-14(2)27(26-13)12-20(7-8-20)11-21-19(28)23-17-6-4-5-16(10-17)18-22-15(3)24-25-18/h4-6,9-10H,7-8,11-12H2,1-3H3,(H2,21,23,28)(H,22,24,25)
• InChIKey: YOPUZRAIECPSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-N'-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.5220785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.293999
• LogD (pH = 7.4): 1.2980739
• Log P: 1.2984214
• 摩尔折射率: 131.7638 cm^3
• 极化性: 40.875584 Å^3
• 极化表面积: 100.52 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: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -3.15
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6