4,6-dimethyl-3-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 712435
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(c2n3c(nn2)cccc3)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-12-11-13(2)20-18(25)16(12)19(26)23-9-6-14(7-10-23)17-22-21-15-5-3-4-8-24(15)17/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,20,25)
• InChIKey: RRKVZZLNAAJXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1-piperidinyl)carbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09162498
• LogD (pH = 7.4): -0.09152443
• Log P: -0.09143265
• 摩尔折射率: 102.1678 cm^3
• 极化性: 36.83824 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.54
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2