1-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 350892
• 分子式: C18H21N9O
• 平均质量: 379.41904
• 单一同位素质量: 379.18690634
• SMILES: n1(nnnc1)c1cc(NC(=O)NC2CN(c3nccnc3)CCC2)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnn1)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C18H21N9O/c1-13-4-5-15(27-12-21-24-25-27)9-16(13)23-18(28)22-14-3-2-8-26(11-14)17-10-19-6-7-20-17/h4-7,9-10,12,14H,2-3,8,11H2,1H3,(H2,22,23,28)
• InChIKey: MDCQEQBMALJDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 1-[2-methyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-[2-methyl-5-(1H-tetrazol-1-yl)phenyl]-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.414465
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1862644
• LogD (pH = 7.4): 1.1863726
• Log P: 1.1863744
• 摩尔折射率: 108.199 cm^3
• 极化性: 39.046856 Å^3
• 极化表面积: 113.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.83
• 极化表面积: 113.75 Å^2
• 可自由旋转的化学键: 4