N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanamide

• ChemBase编号: 822337
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C17H25N5O3S/c23-14(18-17-20-19-15(26-17)12-3-4-12)5-6-21-7-9-22(10-8-21)16(24)13-2-1-11-25-13/h12-13H,1-11H2,(H,18,20,23)
• InChIKey: DCRHIVJPHICVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanamide
• 别名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.429721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62716967
• LogD (pH = 7.4): 0.18709071
• Log P: 0.21927057
• 摩尔折射率: 99.7548 cm^3
• 极化性: 37.353794 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 1.29
• LOG S: -3.07
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6