3-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea

• ChemBase编号: 595872
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(nccc1CCNC(=O)Nc1ccc(CCN2CCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CCN1CCCC1)NCCc1ccnn1C
• InChI: InChI=1S/C19H27N5O/c1-23-18(9-12-21-23)8-11-20-19(25)22-17-6-4-16(5-7-17)10-15-24-13-2-3-14-24/h4-7,9,12H,2-3,8,10-11,13-15H2,1H3,(H2,20,22,25)
• InChIKey: XNZNFTGUVXXTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[2-(2-methylpyrazol-3-yl)ethyl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-N'-[4-(2-pyrrolidin-1-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.872576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5290942
• LogD (pH = 7.4): -0.28654796
• Log P: 1.8692362
• 摩尔折射率: 113.592 cm^3
• 极化性: 38.11388 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.18
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7