N-cyclopentyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 576893
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1nn(c(n1)C)CCC(=O)N(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1sccc1C)CCn1nnnc1C
• InChI: InChI=1S/C16H23N5OS/c1-12-8-10-23-15(12)11-20(14-5-3-4-6-14)16(22)7-9-21-13(2)17-18-19-21/h8,10,14H,3-7,9,11H2,1-2H3
• InChIKey: XMOLVXWYXALYNH-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-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-cyclopentyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: N-cyclopentyl-3-(5-methyl-1H-tetrazol-1-yl)-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.336659
• LogD (pH = 7.4): 2.3366597
• Log P: 2.3366597
• 摩尔折射率: 103.3318 cm^3
• 极化性: 34.25182 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.85
• LOG S: -4.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6