1-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methylurea

• ChemBase编号: 772389
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)Nc1cc(nn1C1CCCC1)C)C)C
• InChI: InChI=1S/C18H27N5OS/c1-11-10-16(23(21-11)15-8-6-7-9-15)20-18(24)22(5)12(2)17-13(3)25-14(4)19-17/h10,12,15H,6-9H2,1-5H3,(H,20,24)
• InChIKey: QOARCAXJYBFLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methylurea
• IUPAC传统名: 1-(2-cyclopentyl-5-methylpyrazol-3-yl)-3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methylurea
• 别名: N'-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.18238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1266346
• LogD (pH = 7.4): 3.1303651
• Log P: 3.1304135
• 摩尔折射率: 111.8422 cm^3
• 极化性: 37.91144 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4