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

• ChemBase编号: 552181
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)c1ncc[nH]1
• Canonical SMILES: O=C(c1[nH]ccn1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C12H15N5O/c18-11(10-13-5-6-14-10)15-8-12(2-3-12)9-17-7-1-4-16-17/h1,4-7H,2-3,8-9H2,(H,13,14)(H,15,18)
• InChIKey: WQTXBCVODARLKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.867681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.101564705
• LogD (pH = 7.4): 0.10267176
• Log P: 0.10412695
• 摩尔折射率: 77.28 cm^3
• 极化性: 24.903065 Å^3
• 极化表面积: 75.6 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: 2
• Log P: -0.02
• LOG S: -2.28
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5