3-cyclopentyl-1-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 841945
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)Nc1cc(n2nnnc2)ccc1C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Nc1cc(ccc1C)n1cnnn1
• InChI: InChI=1S/C19H22N6OS/c1-14-6-7-17(25-13-20-22-23-25)10-18(14)21-19(26)24(16-4-2-3-5-16)11-15-8-9-27-12-15/h6-10,12-13,16H,2-5,11H2,1H3,(H,21,26)
• InChIKey: DLUFKPOUCHYOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-cyclopentyl-1-[2-methyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• 别名: N-cyclopentyl-N'-[2-methyl-5-(1H-tetrazol-1-yl)phenyl]-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.23208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7352254
• LogD (pH = 7.4): 3.7352247
• Log P: 3.7352254
• 摩尔折射率: 109.4988 cm^3
• 极化性: 40.16952 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.75
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5