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

• ChemBase编号: 739289
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(ncnn1C)C(C1CC1)NC(=O)Nc1ccc(Cn2nc(cc2C)C)cc1
• Canonical SMILES: O=C(NC(c1ncnn1C)C1CC1)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H25N7O/c1-13-10-14(2)27(25-13)11-15-4-8-17(9-5-15)23-20(28)24-18(16-6-7-16)19-21-12-22-26(19)3/h4-5,8-10,12,16,18H,6-7,11H2,1-3H3,(H2,23,24,28)
• InChIKey: SJDFSCQESLGKRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.587557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1130567
• LogD (pH = 7.4): 2.1158292
• Log P: 2.115865
• 摩尔折射率: 131.456 cm^3
• 极化性: 40.11802 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: 1.62
• LOG S: -3.35
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6