1-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 359580
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1CCN(CC1)CC1CCCO1)C
• InChI: InChI=1S/C18H30N4O2/c1-3-5-15-12-17(21(2)20-15)18(23)19-14-7-9-22(10-8-14)13-16-6-4-11-24-16/h12,14,16H,3-11,13H2,1-2H3,(H,19,23)
• InChIKey: GOLQMDGRHNVZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.547595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8134489
• LogD (pH = 7.4): -0.07542226
• Log P: 1.1172932
• 摩尔折射率: 106.3392 cm^3
• 极化性: 36.367805 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6