1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 454254
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C)C
• InChI: InChI=1S/C22H28N6OS/c1-4-28-14-19(15(2)26-28)13-27-10-8-17(9-11-27)21(29)23-20-7-5-6-18(12-20)22-25-24-16(3)30-22/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H,23,29)
• InChIKey: SNNAHEVJRWABEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41409647
• LogD (pH = 7.4): 1.3596545
• Log P: 2.2609744
• 摩尔折射率: 144.3769 cm^3
• 极化性: 45.92729 Å^3
• 极化表面积: 75.94 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: 2.05
• LOG S: -5.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5