5-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 655072
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2cnc(cc2)N)CCC1)C)Cn1nccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H22N8O/c1-24-16(12-26-9-3-7-21-26)22-23-17(24)14-4-2-8-25(11-14)18(27)13-5-6-15(19)20-10-13/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H2,19,20)
• InChIKey: ZNPZVTHTEDZDSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44707975
• LogD (pH = 7.4): -0.26491973
• Log P: -0.26197425
• 摩尔折射率: 114.7804 cm^3
• 极化性: 37.38108 Å^3
• 极化表面积: 107.75 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: -0.26
• LOG S: -2.96
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 4