N-(1-cycloheptylpiperidin-3-yl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 605161
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(nc(c1)C)CC)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCN(C1)C1CCCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-3-23-18(13-15(2)21-23)19(24)20-16-9-8-12-22(14-16)17-10-6-4-5-7-11-17/h13,16-17H,3-12,14H2,1-2H3,(H,20,24)
• InChIKey: ZJJIOZMMTKXEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7075492
• LogD (pH = 7.4): 0.7324637
• Log P: 2.6116498
• 摩尔折射率: 108.9996 cm^3
• 极化性: 37.506874 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: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3