1-phenyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 498287
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H18N6O/c24-16(15-11-19-21-23(15)14-5-2-1-3-6-14)18-12-17(7-8-17)13-22-10-4-9-20-22/h1-6,9-11H,7-8,12-13H2,(H,18,24)
• InChIKey: WMYYHNJEKSZSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: 3-phenyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.264375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.469861
• LogD (pH = 7.4): 1.4699936
• Log P: 1.4699959
• 摩尔折射率: 101.4442 cm^3
• 极化性: 34.252544 Å^3
• 极化表面积: 77.63 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: 1.99
• LOG S: -3.25
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6