1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 827568
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H22N6O2/c1-12-14(13(2)26-23-12)7-6-10-20-18(25)21-17-11-16(22-24(17)3)15-8-4-5-9-19-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,20,21,25)
• InChIKey: MLVWNSBTYHMWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.238936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9725921
• LogD (pH = 7.4): 1.9726696
• Log P: 1.9726713
• 摩尔折射率: 110.0382 cm^3
• 极化性: 37.76417 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6