2-(4-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 396326
• 分子式: C21H30N6O3S
• 平均质量: 446.5663
• 单一同位素质量: 446.21000985
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(c2nccnc2)CC1)CC1OCCC1
• Canonical SMILES: O=S(=O)(c1ncc(n1CC1CCCO1)CN1CCN(CC1)c1cnccn1)CC1CC1
• InChI: InChI=1S/C21H30N6O3S/c28-31(29,16-17-3-4-17)21-24-12-18(27(21)15-19-2-1-11-30-19)14-25-7-9-26(10-8-25)20-13-22-5-6-23-20/h5-6,12-13,17,19H,1-4,7-11,14-16H2
• InChIKey: HOPFUHOOCZJPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.68810207
• LogD (pH = 7.4): 0.7127923
• Log P: 0.7131163
• 摩尔折射率: 118.4686 cm^3
• 极化性: 46.022224 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.48
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8