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

• ChemBase编号: 624931
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)N)c1c(c(Cl)ccc1)C
• Canonical SMILES: NC(=O)NCCN1CCC(=CC1)c1cnn(c1)c1cccc(c1C)Cl
• InChI: InChI=1S/C18H22ClN5O/c1-13-16(19)3-2-4-17(13)24-12-15(11-22-24)14-5-8-23(9-6-14)10-7-21-18(20)25/h2-5,11-12H,6-10H2,1H3,(H3,20,21,25)
• InChIKey: KEGNINXZNZSJQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40136
• LogD (pH = 7.4): 1.9682442
• Log P: 2.2420218
• 摩尔折射率: 101.7477 cm^3
• 极化性: 38.73912 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: 2.08
• LOG S: -3.6
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5