3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(3-cyano-4-methoxyphenyl)-3-methylurea

• ChemBase编号: 379037
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(cc([nH]1)CN(C(=O)Nc1cc(C#N)c(cc1)OC)C)C(C)(C)C
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H23N5O2/c1-18(2,3)16-9-14(21-22-16)11-23(4)17(24)20-13-6-7-15(25-5)12(8-13)10-19/h6-9H,11H2,1-5H3,(H,20,24)(H,21,22)
• InChIKey: FPLLBBRRCSXTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(3-cyano-4-methoxyphenyl)-3-methylurea
• IUPAC传统名: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-(3-cyano-4-methoxyphenyl)-3-methylurea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-(3-cyano-4-methoxyphenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.572116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9021904
• LogD (pH = 7.4): 2.9027452
• Log P: 2.9027526
• 摩尔折射率: 98.0473 cm^3
• 极化性: 36.229847 Å^3
• 极化表面积: 94.04 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: 2
• Log P: 2.77
• LOG S: -4.32
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5