2-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 349979
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1nc(cn1CC1CN(C(=O)c2nccnc2)CCC1)C1CC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C16H20N6O/c23-16(14-8-17-5-6-18-14)21-7-1-2-12(9-21)10-22-11-15(19-20-22)13-3-4-13/h5-6,8,11-13H,1-4,7,9-10H2
• InChIKey: ILKIUADHPWNFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]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): 0.49193007
• LogD (pH = 7.4): 0.4919342
• Log P: 0.49193427
• 摩尔折射率: 95.7353 cm^3
• 极化性: 31.980026 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: -0.28
• LOG S: -2.55
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4