(2-{4-[1-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)urea

• ChemBase编号: 484123
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)N)c1c(cc(cc1)C)C
• Canonical SMILES: NC(=O)NCCN1CCC(=CC1)c1cnn(c1)c1ccc(cc1C)C
• InChI: InChI=1S/C19H25N5O/c1-14-3-4-18(15(2)11-14)24-13-17(12-22-24)16-5-8-23(9-6-16)10-7-21-19(20)25/h3-5,11-13H,6-10H2,1-2H3,(H3,20,21,25)
• InChIKey: PIIONEBTKBUNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[1-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)urea
• IUPAC传统名: 2-{4-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}ethylurea
• 别名: N-{2-[4-[1-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 15.132939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31071287
• LogD (pH = 7.4): 1.8776094
• Log P: 2.1513984
• 摩尔折射率: 101.9841 cm^3
• 极化性: 38.643345 Å^3
• 极化表面积: 76.18 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.91
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5