2-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)-3,5,6-trimethylpyrazine

• ChemBase编号: 507482
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1nc(cn1CC1CCN(Cc2nc(c(nc2C)C)C)CC1)C1CC1
• Canonical SMILES: Cc1nc(C)c(nc1CN1CCC(CC1)Cn1nnc(c1)C1CC1)C
• InChI: InChI=1S/C19H28N6/c1-13-14(2)21-18(15(3)20-13)11-24-8-6-16(7-9-24)10-25-12-19(22-23-25)17-4-5-17/h12,16-17H,4-11H2,1-3H3
• InChIKey: WPGIUSXOMGHJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)-3,5,6-trimethylpyrazine
• IUPAC传统名: 2-({4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)-3,5,6-trimethylpyrazine
• 别名: 2-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}methyl)-3,5,6-trimethylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.81509763
• LogD (pH = 7.4): 0.8252588
• Log P: 1.183514
• 摩尔折射率: 109.1293 cm^3
• 极化性: 37.680378 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.03
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5