1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 341663
• 分子式: C21H24N6O2S
• 平均质量: 424.51926
• 单一同位素质量: 424.16814504
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCN(CC1)C(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C21H24N6O2S/c1-13-11-18(25-26(13)3)21(29)27-9-7-15(8-10-27)19(28)22-17-6-4-5-16(12-17)20-24-23-14(2)30-20/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,28)
• InChIKey: NPTISZGBXWKICV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7147932
• LogD (pH = 7.4): 1.7148032
• Log P: 1.7148036
• 摩尔折射率: 140.1436 cm^3
• 极化性: 43.602207 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -6.58
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4