1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 822289
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H24N6OS/c1-3-16-13(2)17(23-22-16)19(26)25-7-4-5-14(9-25)18-20-6-8-24(18)10-15-11-27-12-21-15/h6,8,11-12,14H,3-5,7,9-10H2,1-2H3,(H,22,23)
• InChIKey: WIKBGECXGZJDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 11.70945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3182002
• LogD (pH = 7.4): 1.933517
• Log P: 1.959369
• 摩尔折射率: 105.9875 cm^3
• 极化性: 39.39831 Å^3
• 极化表面积: 79.7 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: -0.03
• LOG S: -3.28
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5