N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-4-phenylpiperazine-1-carboxamide

• ChemBase编号: 847742
• 分子式: C20H25N7OS
• 平均质量: 411.5238
• 单一同位素质量: 411.18412946
• SMILES: c1(sc(nn1)CCn1nc(cc1C)C)NC(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)Nc1nnc(s1)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H25N7OS/c1-15-14-16(2)27(24-15)9-8-18-22-23-19(29-18)21-20(28)26-12-10-25(11-13-26)17-6-4-3-5-7-17/h3-7,14H,8-13H2,1-2H3,(H,21,23,28)
• InChIKey: MDBWFXIAWLDXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-4-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-4-phenylpiperazine-1-carboxamide
• 别名: N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-4-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.285459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3091161
• LogD (pH = 7.4): 2.3151221
• Log P: 2.3157425
• 摩尔折射率: 128.0278 cm^3
• 极化性: 42.29045 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.73
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5