1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 683262
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-24-17(10-16(23-24)14-7-8-14)22-19(25)20-11-15-12-26-18(21-15)9-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H2,20,22,25)
• InChIKey: NXRZFVBGUXCUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(5-cyclopropyl-2-methylpyrazol-3-yl)urea
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.315539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.950828
• LogD (pH = 7.4): 2.951537
• Log P: 2.9515464
• 摩尔折射率: 113.1032 cm^3
• 极化性: 38.36615 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: 3.15
• LOG S: -4.57
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6