N-(1-cycloheptylpiperidin-3-yl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 717278
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(ncc(c1)C(=O)NC1CN(C2CCCCCC2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-29-22-13-7-6-12-21(22)27-16-18(15-24-27)23(28)25-19-9-8-14-26(17-19)20-10-4-2-3-5-11-20/h6-7,12-13,15-16,19-20H,2-5,8-11,14,17H2,1H3,(H,25,28)
• InChIKey: KASWBGODRAXIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3945001
• LogD (pH = 7.4): 1.8517115
• Log P: 3.7037578
• 摩尔折射率: 115.7035 cm^3
• 极化性: 44.93433 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4