N-cyclopentyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

• ChemBase编号: 442802
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1nn(c(n1)C)CCC(=O)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)CCn1nnnc1C
• InChI: InChI=1S/C19H23N5O/c1-16-20-21-22-24(16)15-13-19(25)23(18-11-5-6-12-18)14-7-10-17-8-3-2-4-9-17/h2-4,8-9,18H,5-6,11-15H2,1H3
• InChIKey: VNYGDKXDUPGQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• IUPAC传统名: N-cyclopentyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• 别名: N-cyclopentyl-3-(5-methyl-1H-tetrazol-1-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3842003
• LogD (pH = 7.4): 2.384201
• Log P: 2.384201
• 摩尔折射率: 107.0326 cm^3
• 极化性: 36.38169 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.81
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7