2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyrazine

• ChemBase编号: 662094
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C17H22N6O/c24-17(15-11-18-7-8-19-15)22-9-5-14(6-10-22)23-12-16(20-21-23)13-3-1-2-4-13/h7-8,11-14H,1-6,9-10H2
• InChIKey: WJLPPQUMPNTBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyrazine
• IUPAC传统名: 2-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]pyrazine
• 别名: 2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]carbonyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87891006
• LogD (pH = 7.4): 0.87891406
• Log P: 0.8789141
• 摩尔折射率: 100.2181 cm^3
• 极化性: 33.813736 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.65
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3