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

• ChemBase编号: 752805
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C1=CCN(CC1)CCNC(=O)N
• InChI: InChI=1S/C18H23N5O2/c1-25-17-5-3-2-4-16(17)23-13-15(12-21-23)14-6-9-22(10-7-14)11-8-20-18(19)24/h2-6,12-13H,7-11H2,1H3,(H3,19,20,24)
• InChIKey: AGUZMSINRZIOQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.131657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8726455
• LogD (pH = 7.4): 0.6936549
• Log P: 0.9668845
• 摩尔折射率: 98.3649 cm^3
• 极化性: 37.63223 Å^3
• 极化表面积: 85.41 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: 1.86
• LOG S: -3.28
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6