1-methyl-5-phenyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 685206
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: O=C(c1nn(c(c1)c1ccccc1)C)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-25-20(18-10-4-2-5-11-18)16-19(24-25)21(27)23-22(12-6-3-7-13-22)17-26-14-8-9-15-26/h2,4-5,10-11,16H,3,6-9,12-15,17H2,1H3,(H,23,27)
• InChIKey: ZZPHJMZNGZSJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-phenyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-phenyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyrazole-3-carboxamide
• 别名: 1-methyl-5-phenyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32771078
• LogD (pH = 7.4): 1.8714037
• Log P: 3.5759802
• 摩尔折射率: 120.0421 cm^3
• 极化性: 43.03183 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.06
• LOG S: -4.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5