N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 467580
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-3-17-14(2)18(22-21-17)19(24)20-16-10-7-11-23(13-16)12-15-8-5-4-6-9-15/h15-16H,3-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: ACZJBRWTUKQVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.801403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.03833283
• LogD (pH = 7.4): 1.4987665
• Log P: 3.215567
• 摩尔折射率: 98.8329 cm^3
• 极化性: 37.510468 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 4.34
• LOG S: -4.44
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4