N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 355227
• 分子式: C14H22N6OS
• 平均质量: 322.42908
• 单一同位素质量: 322.15758035
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCc1nnc(s1)N)C(C)C
• InChI: InChI=1S/C14H22N6OS/c1-4-20-11(8-10(19-20)9(2)3)13(21)16-7-5-6-12-17-18-14(15)22-12/h8-9H,4-7H2,1-3H3,(H2,15,18)(H,16,21)
• InChIKey: CXKYPOQYNGXVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.981293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0807314
• LogD (pH = 7.4): 1.0808061
• Log P: 1.0808072
• 摩尔折射率: 100.2544 cm^3
• 极化性: 32.26321 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.09
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7