3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)urea

• ChemBase编号: 778092
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12n(cc(n1)CCNC(=O)Nc1n(ncc1)CC1CC1)ccs2
• Canonical SMILES: O=C(Nc1ccnn1CC1CC1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C15H18N6OS/c22-14(19-13-4-6-17-21(13)9-11-1-2-11)16-5-3-12-10-20-7-8-23-15(20)18-12/h4,6-8,10-11H,1-3,5,9H2,(H2,16,19,22)
• InChIKey: WISLCVTZIIPTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)urea
• IUPAC传统名: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)urea
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.33683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2423381
• LogD (pH = 7.4): 1.261527
• Log P: 1.2617778
• 摩尔折射率: 110.8373 cm^3
• 极化性: 32.85428 Å^3
• 极化表面积: 76.25 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: 2.88
• LOG S: -4.07
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 6