3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea

• ChemBase编号: 345942
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cc(nn1C(C1CC1)C)C)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-16-12-21(27(25-16)17(2)20-8-9-20)24-22(28)23-14-18-6-5-7-19(13-18)15-26-10-3-4-11-26/h5-7,12-13,17,20H,3-4,8-11,14-15H2,1-2H3,(H2,23,24,28)
• InChIKey: PKRSGHMFGWJXLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.284517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29755232
• LogD (pH = 7.4): 1.1493785
• Log P: 3.0184276
• 摩尔折射率: 124.2997 cm^3
• 极化性: 42.90596 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: 3.18
• LOG S: -4.7
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7