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

• ChemBase编号: 408212
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(ncc2)N)CC1)Cn1cncc1)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H22N8O/c1-24-16(11-25-9-6-20-12-25)22-23-17(24)13-3-7-26(8-4-13)18(27)14-2-5-21-15(19)10-14/h2,5-6,9-10,12-13H,3-4,7-8,11H2,1H3,(H2,19,21)
• InChIKey: ODQKFQPFZDOWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 4-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: 4-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -1.3876541
• LogD (pH = 7.4): -0.8030279
• Log P: -0.74053574
• 摩尔折射率: 103.8825 cm^3
• 极化性: 37.387596 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: -1.0
• LOG S: -2.33
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 4