1-[3-(piperidine-1-carbonyl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 475435
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCC2(CC2)Cn2nccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H27N5O2/c27-19(25-11-2-1-3-12-25)17-6-4-7-18(14-17)24-20(28)22-15-21(8-9-21)16-26-13-5-10-23-26/h4-7,10,13-14H,1-3,8-9,11-12,15-16H2,(H2,22,24,28)
• InChIKey: BEBUTPXGAUFKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(piperidine-1-carbonyl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-[3-(piperidine-1-carbonyl)phenyl]-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-[3-(piperidin-1-ylcarbonyl)phenyl]-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.213393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0468006
• LogD (pH = 7.4): 2.046933
• Log P: 2.046935
• 摩尔折射率: 120.3231 cm^3
• 极化性: 40.704334 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.09
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6