N-butyl-3-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 359757
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: n1nn(cn1)CCC(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCn1cnnn1)Cc1cscc1
• InChI: InChI=1S/C13H19N5OS/c1-2-3-6-17(9-12-5-8-20-10-12)13(19)4-7-18-11-14-15-16-18/h5,8,10-11H,2-4,6-7,9H2,1H3
• InChIKey: ZAOBQKLNBMQKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-butyl-3-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-butyl-3-(1H-tetrazol-1-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5369312
• LogD (pH = 7.4): 1.5369314
• Log P: 1.5369314
• 摩尔折射率: 91.5262 cm^3
• 极化性: 29.626633 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8