3-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 620780
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-3-10-24-15-18(17(2)22-24)19(25)21-16-20(8-6-4-5-7-9-20)23-11-13-26-14-12-23/h15H,3-14,16H2,1-2H3,(H,21,25)
• InChIKey: QHRCARSUYPXRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.584367
• LogD (pH = 7.4): 2.1658823
• Log P: 2.4538748
• 摩尔折射率: 115.399 cm^3
• 极化性: 40.0442 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6