3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 615797
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1[nH]c(c(c1C)CCNC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCCCC1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N5O2/c1-14-18(15(2)24-23-14)10-11-21-20(27)22-17-8-6-16(7-9-17)19(26)25-12-4-3-5-13-25/h6-9H,3-5,10-13H2,1-2H3,(H,23,24)(H2,21,22,27)
• InChIKey: VBVDSPFXTXHUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-[4-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.9752035
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8943018
• LogD (pH = 7.4): 1.8976511
• Log P: 1.8976951
• 摩尔折射率: 108.3044 cm^3
• 极化性: 39.431446 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5