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

• ChemBase编号: 458751
• 分子式: C19H30N4OS2
• 平均质量: 394.5977
• 单一同位素质量: 394.1861036
• SMILES: c1(n(ncc1)C1CCN(C2CSCCSC2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C19H30N4OS2/c24-19(15-3-1-2-4-15)21-18-5-8-20-23(18)16-6-9-22(10-7-16)17-13-25-11-12-26-14-17/h5,8,15-17H,1-4,6-7,9-14H2,(H,21,24)
• InChIKey: DPDLRLMRXPJRAO-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}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86625856
• LogD (pH = 7.4): 0.6828517
• Log P: 2.3774564
• 摩尔折射率: 123.4894 cm^3
• 极化性: 43.185856 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: 2.17
• LOG S: -5.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4