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

• ChemBase编号: 720532
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: c1(c(nns1)C(C)C)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1snnc1C(C)C
• InChI: InChI=1S/C18H24N6O2S/c1-11(2)15-16(27-22-21-15)18(26)23-9-6-13(7-10-23)24-14(5-8-19-24)20-17(25)12-3-4-12/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3,(H,20,25)
• InChIKey: HHLRHEDSIJLJNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7117733
• LogD (pH = 7.4): 1.7118464
• Log P: 1.7118477
• 摩尔折射率: 114.7447 cm^3
• 极化性: 38.373695 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.62
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5