1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]urea

• ChemBase编号: 389793
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H25N5OS/c1-11-10-20-23(12(2)13-6-7-13)17(11)22-18(24)19-9-8-16-21-14-4-3-5-15(14)25-16/h10,12-13H,3-9H2,1-2H3,(H2,19,22,24)
• InChIKey: ICTBMHSEKHRSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]urea
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-N'-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.87675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0354493
• LogD (pH = 7.4): 3.0362866
• Log P: 3.0362976
• 摩尔折射率: 110.296 cm^3
• 极化性: 37.19569 Å^3
• 极化表面积: 71.84 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: 3.75
• LOG S: -5.02
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6