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

• ChemBase编号: 323225
• 分子式: C20H26N6OS
• 平均质量: 398.52504
• 单一同位素质量: 398.18888048
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H26N6OS/c1-14(2)17-10-18(24(3)23-17)20(27)25-7-4-15(5-8-25)19-21-6-9-26(19)11-16-12-28-13-22-16/h6,9-10,12-15H,4-5,7-8,11H2,1-3H3
• InChIKey: ZCSZVCBUJVLOFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3015692
• LogD (pH = 7.4): 1.9293085
• Log P: 1.9567025
• 摩尔折射率: 120.8908 cm^3
• 极化性: 41.22846 Å^3
• 极化表面积: 68.84 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: 0
• Log P: -0.34
• LOG S: -3.12
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5