N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 372749
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1cnn(c1)CCC(=O)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H22N4O/c24-19(12-14-22-16-20-15-21-22)23(18-10-4-5-11-18)13-6-9-17-7-2-1-3-8-17/h1-3,7-8,15-16,18H,4-5,10-14H2
• InChIKey: YJRYGRNORJMHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6227677
• LogD (pH = 7.4): 2.6230078
• Log P: 2.6230109
• 摩尔折射率: 103.1928 cm^3
• 极化性: 35.477108 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7