2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 536402
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c(C(=O)O)ccc(n2)C)CCC1)C
• Canonical SMILES: Cc1ccc(c(n1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C(=O)O
• InChI: InChI=1S/C19H23N7O2/c1-13-5-6-15(19(27)28)18(21-13)26-8-3-4-14(10-26)17-23-22-16(24(17)2)11-25-9-7-20-12-25/h5-7,9,12,14H,3-4,8,10-11H2,1-2H3,(H,27,28)
• InChIKey: ROQXCHVLHPVFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridine-3-carboxylic acid
• 别名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 3.0265055
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4492549
• LogD (pH = 7.4): -0.87429285
• Log P: -0.771104
• 摩尔折射率: 106.4326 cm^3
• 极化性: 38.58269 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.45
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5