N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 536497
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1([nH]nc(c1)CN(C(=O)CCc1c(ncs1)C)C)C1CC1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)CCc1scnc1C
• InChI: InChI=1S/C15H20N4OS/c1-10-14(21-9-16-10)5-6-15(20)19(2)8-12-7-13(18-17-12)11-3-4-11/h7,9,11H,3-6,8H2,1-2H3,(H,17,18)
• InChIKey: JSMPKDWWZFKSLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3515798
• LogD (pH = 7.4): 1.3520285
• Log P: 1.3520343
• 摩尔折射率: 83.4411 cm^3
• 极化性: 31.421167 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.9
• LOG S: -2.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6