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

• ChemBase编号: 497336
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1)C
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-16(13-24-8-2-3-9-24)21-22-18(23)15-5-4-10-25(12-15)19(27)14-6-7-17(26)20-11-14/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H,20,26)
• InChIKey: MIDIZNLEXDMDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[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-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({3-[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: 10.587274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3230846
• LogD (pH = 7.4): -0.945642
• Log P: -0.7938853
• 摩尔折射率: 105.2214 cm^3
• 极化性: 38.788708 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: -0.83
• LOG S: -2.5
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4