N-{1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 441715
• 分子式: C17H26N4OS2
• 平均质量: 366.54454
• 单一同位素质量: 366.15480347
• SMILES: c1(n(ncc1)C1CCN(C2CSCCSC2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C17H26N4OS2/c22-17(13-1-2-13)19-16-3-6-18-21(16)14-4-7-20(8-5-14)15-11-23-9-10-24-12-15/h3,6,13-15H,1-2,4-5,7-12H2,(H,19,22)
• InChIKey: RFUJPPHFECGLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-{1-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7553959
• LogD (pH = 7.4): -0.20628563
• Log P: 1.4883192
• 摩尔折射率: 114.2874 cm^3
• 极化性: 39.50649 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -5.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4