3-(1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 339213
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H19N5O3/c1-12-7-9-24-16(21-22-19(24)20-12)17(25)23-8-3-6-15(11-23)13-4-2-5-14(10-13)18(26)27/h2,4-5,7,9-10,15H,3,6,8,11H2,1H3,(H,26,27)
• InChIKey: FALZGCPCVDCTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)benzoic acid
• 别名: 3-{1-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.809721
• LogD (pH = 7.4): -2.4746294
• Log P: 0.66047657
• 摩尔折射率: 101.9111 cm^3
• 极化性: 36.59574 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.08
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3