N-[2-(3-methoxyphenyl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 437521
• 分子式: C23H28N6O3S
• 平均质量: 468.57182
• 单一同位素质量: 468.19435979
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)c3nsnc3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C23H28N6O3S/c1-27-10-9-19(25-27)22(30)28(2)21(14-16-5-4-6-18(13-16)32-3)17-7-11-29(12-8-17)23(31)20-15-24-33-26-20/h4-6,9-10,13,15,17,21H,7-8,11-12,14H2,1-3H3
• InChIKey: JKDYDANAERXBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.336955
• LogD (pH = 7.4): 2.3369563
• Log P: 2.3369563
• 摩尔折射率: 138.5772 cm^3
• 极化性: 47.31457 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.92
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6