1-[1-(6-methylpyridin-3-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase编号: 621058
• 分子式: C10H13N7O
• 平均质量: 247.25652
• 单一同位素质量: 247.11815807
• SMILES: c1(nnn[nH]1)NC(=O)NC(c1cnc(cc1)C)C
• Canonical SMILES: O=C(Nc1nnn[nH]1)NC(c1ccc(nc1)C)C
• InChI: InChI=1S/C10H13N7O/c1-6-3-4-8(5-11-6)7(2)12-10(18)13-9-14-16-17-15-9/h3-5,7H,1-2H3,(H3,12,13,14,15,16,17,18)
• InChIKey: HJMAYBVBETYPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridin-3-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC传统名: 1-[1-(6-methylpyridin-3-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• 别名: N-[1-(6-methylpyridin-3-yl)ethyl]-N'-1H-tetrazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 2.8360107
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7582587
• LogD (pH = 7.4): -1.5204595
• Log P: -2.1439257
• 摩尔折射率: 67.6943 cm^3
• 极化性: 23.803518 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.06
• LOG S: -0.1
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 3