1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 448292
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-3-6-15-13-16(21(2)20-15)17(23)19-18(7-4-5-8-18)14-22-9-11-24-12-10-22/h13H,3-12,14H2,1-2H3,(H,19,23)
• InChIKey: JJVKDWHFVBVTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[1-(4-morpholinylmethyl)cyclopentyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.641177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38776293
• LogD (pH = 7.4): 1.6434654
• Log P: 1.7505127
• 摩尔折射率: 106.0298 cm^3
• 极化性: 36.36779 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: 1.02
• LOG S: -2.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6