1-{2-[cyclopentyl(methyl)amino]ethyl}-3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-1-methylurea

• ChemBase编号: 436828
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c1(NC(=O)N(CCN(C2CCCC2)C)C)n(ncc1)Cc1cc(F)ccc1
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)Nc1ccnn1Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN5O/c1-24(18-8-3-4-9-18)12-13-25(2)20(27)23-19-10-11-22-26(19)15-16-6-5-7-17(21)14-16/h5-7,10-11,14,18H,3-4,8-9,12-13,15H2,1-2H3,(H,23,27)
• InChIKey: CIBQSVPFCPETFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[cyclopentyl(methyl)amino]ethyl}-3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-1-methylurea
• IUPAC传统名: 1-{2-[cyclopentyl(methyl)amino]ethyl}-3-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}-1-methylurea
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N'-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.2175665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26776558
• LogD (pH = 7.4): 1.1093875
• Log P: 3.0824354
• 摩尔折射率: 116.8091 cm^3
• 极化性: 39.702652 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.92
• LOG S: -4.42
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7