3-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-1-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 634113
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(n(ncc1)C(C1CC1)C)NC(=O)NCCN1CCCC1
• Canonical SMILES: O=C(Nc1ccnn1C(C1CC1)C)NCCN1CCCC1
• InChI: InChI=1S/C15H25N5O/c1-12(13-4-5-13)20-14(6-7-17-20)18-15(21)16-8-11-19-9-2-3-10-19/h6-7,12-13H,2-5,8-11H2,1H3,(H2,16,18,21)
• InChIKey: XRHFVACKMKETQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-1-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)pyrazol-3-yl]-1-[2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-N'-(2-pyrrolidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.3101015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6567464
• LogD (pH = 7.4): 0.089897335
• Log P: 1.239832
• 摩尔折射率: 94.572 cm^3
• 极化性: 31.565535 Å^3
• 极化表面积: 62.19 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: 1.83
• LOG S: -2.89
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6