2-(4-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 387395
• 分子式: C20H35N5O4S
• 平均质量: 441.588
• 单一同位素质量: 441.24097563
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC(=O)NC(C)C)CC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C20H35N5O4S/c1-16(2)22-19(26)14-24-8-6-23(7-9-24)13-18-12-21-20(25(18)10-11-29-3)30(27,28)15-17-4-5-17/h12,16-17H,4-11,13-15H2,1-3H3,(H,22,26)
• InChIKey: ZAATVAOXDORIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(4-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperazin-1-yl)-N-isopropylacetamide
• 别名: 2-(4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.14854
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2969086
• LogD (pH = 7.4): -0.1370526
• Log P: -0.1345814
• 摩尔折射率: 116.7301 cm^3
• 极化性: 46.067905 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.85
• LOG S: -0.41
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 9