N,1,3-trimethyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 387230
• 分子式: C24H30N6O2S
• 平均质量: 466.599
• 单一同位素质量: 466.21509523
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(nns3)C)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C(C1CCN(CC1)C(=O)c1snnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C24H30N6O2S/c1-16-14-21(29(4)26-16)23(31)28(3)20(15-18-8-6-5-7-9-18)19-10-12-30(13-11-19)24(32)22-17(2)25-27-33-22/h5-9,14,19-20H,10-13,15H2,1-4H3
• InChIKey: VFHIBRAPMSKJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-(1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2442732
• LogD (pH = 7.4): 2.2443924
• Log P: 2.2443938
• 摩尔折射率: 141.2244 cm^3
• 极化性: 48.272045 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -5.06
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6