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

• ChemBase编号: 620535
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H30N4OS/c1-3-8-22-13-17(14(2)20-22)18(23)19-15-4-9-21(10-5-15)16-6-11-24-12-7-16/h13,15-16H,3-12H2,1-2H3,(H,19,23)
• InChIKey: XVEDEZPEESDKIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.97632
• LogD (pH = 7.4): -0.58078206
• Log P: 1.3655891
• 摩尔折射率: 112.7048 cm^3
• 极化性: 38.727215 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5