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

• ChemBase编号: 407515
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1n(cc(c1)CCCN(C(=O)CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)CCc1scnc1C
• InChI: InChI=1S/C15H22N4OS/c1-12-14(21-11-16-12)6-7-15(20)18(2)8-4-5-13-9-17-19(3)10-13/h9-11H,4-8H2,1-3H3
• InChIKey: AKZUJQBMOMWBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5037004
• LogD (pH = 7.4): 1.5041322
• Log P: 1.5041378
• 摩尔折射率: 96.1922 cm^3
• 极化性: 32.14084 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7