1-methyl-3-(propan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 670092
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C18H30N4OS/c1-13(2)16-12-17(21(3)20-16)18(23)19-14-4-8-22(9-5-14)15-6-10-24-11-7-15/h12-15H,4-11H2,1-3H3,(H,19,23)
• InChIKey: LEFJRNZUNQPWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.536859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7105389
• LogD (pH = 7.4): -0.3572283
• Log P: 1.6497821
• 摩尔折射率: 112.5111 cm^3
• 极化性: 38.728127 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4