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

• ChemBase编号: 735475
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)N)c1nccc(c1)C
• Canonical SMILES: NC(=O)NCCN1CCC(=CC1)c1cnn(c1)c1nccc(c1)C
• InChI: InChI=1S/C17H22N6O/c1-13-2-5-19-16(10-13)23-12-15(11-21-23)14-3-7-22(8-4-14)9-6-20-17(18)24/h2-3,5,10-12H,4,6-9H2,1H3,(H3,18,20,24)
• InChIKey: NEEBZYZJDAHDNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.43
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.99

JChem

• 摩尔折射率: 95.0995 cm^3
• 极化性: 35.309895 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.121648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8164048
• LogD (pH = 7.4): 0.745891
• Log P: 1.0147623