N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}morpholine-2-carboxamide

• ChemBase编号: 582484
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)C1OCCNC1
• Canonical SMILES: O=C(C1CNCCO1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C13H20N4O2/c18-12(11-8-14-5-7-19-11)15-9-13(2-3-13)10-17-6-1-4-16-17/h1,4,6,11,14H,2-3,5,7-10H2,(H,15,18)
• InChIKey: WFZCCIDODQIHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}morpholine-2-carboxamide
• IUPAC传统名: N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}morpholine-2-carboxamide
• 别名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.003292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.701018
• LogD (pH = 7.4): -1.0044097
• Log P: -0.507216
• 摩尔折射率: 81.1316 cm^3
• 极化性: 27.54836 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.14
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5