N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 535635
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Nc1cc(nn1C(C1CC1)C)C
• InChI: InChI=1S/C17H24N6OS/c1-12-11-15(23(20-12)13(2)14-3-4-14)19-16(24)21-6-8-22(9-7-21)17-18-5-10-25-17/h5,10-11,13-14H,3-4,6-9H2,1-2H3,(H,19,24)
• InChIKey: VWTBSJJGOYGJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.197039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2494757
• LogD (pH = 7.4): 2.25169
• Log P: 2.251719
• 摩尔折射率: 109.7304 cm^3
• 极化性: 36.667 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.78
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4