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

• ChemBase编号: 418537
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cncn1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H23N7O/c1-14-9-15(2)25(24-14)11-19(7-8-19)10-21-18(27)23-16-3-5-17(6-4-16)26-13-20-12-22-26/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H2,21,23,27)
• InChIKey: AZJXYAKNLYDBRO-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-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.678991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6256859
• LogD (pH = 7.4): 1.6287675
• Log P: 1.628807
• 摩尔折射率: 116.5863 cm^3
• 极化性: 39.103386 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 1.75
• LOG S: -3.36
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6