3-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-1-[4-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase编号: 619725
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(nccc1)c1ccc(NC(=O)NCCC23N(CCC2)CCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cccn1)NCCC12CCCN2CCC1
• InChI: InChI=1S/C19H25N5O/c25-18(20-12-10-19-8-1-13-23(19)14-2-9-19)22-16-4-6-17(7-5-16)24-15-3-11-21-24/h3-7,11,15H,1-2,8-10,12-14H2,(H2,20,22,25)
• InChIKey: IRFFIGQVZJOZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-1-[4-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(hexahydropyrrolizin-7a-yl)ethyl]-1-[4-(pyrazol-1-yl)phenyl]urea
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-N'-[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.786139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.418568
• LogD (pH = 7.4): -0.7273724
• Log P: 2.06064
• 摩尔折射率: 100.3824 cm^3
• 极化性: 38.22093 Å^3
• 极化表面积: 62.19 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: 2.41
• LOG S: -3.73
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5