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

• ChemBase编号: 425674
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2cc(C(=O)O)ncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccnc(c1)C(=O)O)CN1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-17(13-24-8-2-3-9-24)21-22-18(23)14-5-4-10-25(12-14)15-6-7-20-16(11-15)19(26)27/h6-7,11,14H,2-5,8-10,12-13H2,1H3,(H,26,27)
• InChIKey: LXLLQUXUMYHJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2698343
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1972332
• LogD (pH = 7.4): -0.84257126
• Log P: -0.7686016
• 摩尔折射率: 104.7752 cm^3
• 极化性: 38.623383 Å^3
• 极化表面积: 87.38 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: 0.68
• LOG S: -2.48
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5