N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 729102
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(NC(=O)N2CCC(CC2)OCc2cnccc2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C19H27N5O2/c1-4-17-14(2)18(23(3)22-17)21-19(25)24-10-7-16(8-11-24)26-13-15-6-5-9-20-12-15/h5-6,9,12,16H,4,7-8,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: AKRUQLAXHNQGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.98

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.825862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5946804
• LogD (pH = 7.4): 1.6543975
• Log P: 1.655228
• 摩尔折射率: 112.7386 cm^3
• 极化性: 38.157455 Å^3
• 极化表面积: 72.28 Å^2