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

• ChemBase编号: 747094
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H22N6OS/c1-2-24-16(3-6-21-24)18(25)22-8-4-14(5-9-22)17-19-7-10-23(17)11-15-12-26-13-20-15/h3,6-7,10,12-14H,2,4-5,8-9,11H2,1H3
• InChIKey: DJDYUVSVASDWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-5-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2-ethylpyrazole-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(1-ethyl-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): 0.28354493
• LogD (pH = 7.4): 0.9112249
• Log P: 0.9386181
• 摩尔折射率: 111.8465 cm^3
• 极化性: 37.63927 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: -1.14
• LOG S: -2.24
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5