5-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 323091
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c[nH]c(=O)cc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-16(13-24-8-2-3-9-24)21-22-18(23)14-6-10-25(11-7-14)19(27)15-4-5-17(26)20-12-15/h4-5,12,14H,2-3,6-11,13H2,1H3,(H,20,26)
• InChIKey: PNWOZDJJVHXIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.58728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4801552
• LogD (pH = 7.4): -1.1019063
• Log P: -0.94979274
• 摩尔折射率: 105.3754 cm^3
• 极化性: 38.788784 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.46
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4