2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 509614
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2nccnc2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18N6OS/c24-17(15-8-18-3-4-19-15)23-6-1-2-13(9-23)16-20-5-7-22(16)10-14-11-25-12-21-14/h3-5,7-8,11-13H,1-2,6,9-10H2
• InChIKey: OTPYZABMXPLWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3006933
• LogD (pH = 7.4): 0.31453207
• Log P: 0.34036192
• 摩尔折射率: 93.4772 cm^3
• 极化性: 35.444534 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.29
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4