N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 435152
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(NCC(n1nc(cc1C)C)C)CCc1scnc1C
• InChI: InChI=1S/C15H22N4OS/c1-10-7-11(2)19(18-10)12(3)8-16-15(20)6-5-14-13(4)17-9-21-14/h7,9,12H,5-6,8H2,1-4H3,(H,16,20)
• InChIKey: DMOQFXDUTOPCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.302481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3688638
• LogD (pH = 7.4): 1.3719466
• Log P: 1.371986
• 摩尔折射率: 95.5759 cm^3
• 极化性: 32.065453 Å^3
• 极化表面积: 59.81 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: 1.28
• LOG S: -2.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6