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

• ChemBase编号: 670460
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1n(c(c(c1C)CCC(=O)N(C(c1scnc1)C)C)C)C
• Canonical SMILES: O=C(N(C(c1scnc1)C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H22N4OS/c1-10-13(11(2)19(5)17-10)6-7-15(20)18(4)12(3)14-8-16-9-21-14/h8-9,12H,6-7H2,1-5H3
• InChIKey: ZRPFDVULOMBWRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3844575
• LogD (pH = 7.4): 1.3870115
• Log P: 1.3870442
• 摩尔折射率: 96.2507 cm^3
• 极化性: 32.067505 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.69
• LOG S: -2.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5