N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 402866
• 分子式: C14H22N6OS
• 平均质量: 322.42908
• 单一同位素质量: 322.15758035
• SMILES: n1n(c(c(c1C)CCC(=O)NCCSc1nc(n[nH]1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H22N6OS/c1-9-12(10(2)20(4)19-9)5-6-13(21)15-7-8-22-14-16-11(3)17-18-14/h5-8H2,1-4H3,(H,15,21)(H,16,17,18)
• InChIKey: CIPAAZISVYATBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.357578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2358783
• LogD (pH = 7.4): 1.194885
• Log P: 1.2389979
• 摩尔折射率: 101.3404 cm^3
• 极化性: 33.22554 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.06
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7