N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase编号: 399478
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CCCc4ccccc4)ccn3)CC2)c(nns1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1snnc1C)CCCc1ccccc1
• InChI: InChI=1S/C22H26N6O2S/c1-16-21(31-26-25-16)22(30)27-14-11-18(12-15-27)28-19(10-13-23-28)24-20(29)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10,13,18H,5,8-9,11-12,14-15H2,1H3,(H,24,29)
• InChIKey: KQXOOXVYHLCFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4119315
• LogD (pH = 7.4): 2.4120052
• Log P: 2.4120066
• 摩尔折射率: 132.068 cm^3
• 极化性: 44.952984 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -6.67
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7