3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 450702
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(C2CC2)NC(=O)Nc2cc(c3nc(sc3)C)ccc2)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C19H21N5OS/c1-12-21-16(11-26-12)14-4-3-5-15(10-14)22-19(25)23-17(13-6-7-13)18-20-8-9-24(18)2/h3-5,8-11,13,17H,6-7H2,1-2H3,(H2,22,23,25)
• InChIKey: NXMYWKHWCBIWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.278714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3049173
• LogD (pH = 7.4): 2.796559
• Log P: 2.811399
• 摩尔折射率: 102.3861 cm^3
• 极化性: 39.783875 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.81
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5