3-cyclopropyl-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 351779
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1ccc(n2ncnc2)cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)Nc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C19H23N7O/c1-13-18(14(2)24(3)23-13)10-25(16-8-9-16)19(27)22-15-4-6-17(7-5-15)26-12-20-11-21-26/h4-7,11-12,16H,8-10H2,1-3H3,(H,22,27)
• InChIKey: NYTDWTQHEWEMQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.43499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.670723
• LogD (pH = 7.4): 1.6728635
• Log P: 1.6728909
• 摩尔折射率: 117.3953 cm^3
• 极化性: 39.02058 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.78
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5