2-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 535089
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1nc(cn1CC1CCN(C(=O)c2ncc(nc2)C)CC1)C1CCCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-14-10-21-17(11-20-14)19(26)24-8-6-15(7-9-24)12-25-13-18(22-23-25)16-4-2-3-5-16/h10-11,13,15-16H,2-9,12H2,1H3
• InChIKey: TVMUCCPOMWTQIK-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)methyl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4708796
• LogD (pH = 7.4): 1.4708849
• Log P: 1.470885
• 摩尔折射率: 109.6276 cm^3
• 极化性: 37.332275 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: 0.84
• LOG S: -2.5
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4