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

• ChemBase编号: 837448
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2nc(c(nc2C)C)C)CC1
• Canonical SMILES: Cc1nc(C)c(nc1CN1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C18H26N6/c1-12-13(2)20-17(14(3)19-12)10-23-8-6-16(7-9-23)24-11-18(21-22-24)15-4-5-15/h11,15-16H,4-10H2,1-3H3
• InChIKey: UTHKTFNNUAHJNG-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)piperidin-1-yl]methyl}-3,5,6-trimethylpyrazine
• IUPAC传统名: 2-{[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-3,5,6-trimethylpyrazine
• 别名: 2-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-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): -1.0180029
• LogD (pH = 7.4): 0.49442247
• Log P: 0.7229132
• 摩尔折射率: 104.3113 cm^3
• 极化性: 35.839733 Å^3
• 极化表面积: 59.73 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: 0.97
• LOG S: -1.4
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4