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

• ChemBase编号: 334097
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1([nH]nc(c1)C)C(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C15H24N4O2/c1-12-10-13(18-17-12)14(20)16-15(4-2-3-5-15)11-19-6-8-21-9-7-19/h10H,2-9,11H2,1H3,(H,16,20)(H,17,18)
• InChIKey: ZKXSHFNAQHZNMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.869128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8882658
• LogD (pH = 7.4): 0.3715901
• Log P: 0.4817321
• 摩尔折射率: 81.5859 cm^3
• 极化性: 30.936666 Å^3
• 极化表面积: 70.25 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: 2
• Log P: -0.22
• LOG S: -2.46
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4