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

• ChemBase编号: 329500
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cnc(cc2)N)CC1)C)Cn1ncnc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H21N9O/c1-24-15(9-26-11-19-10-21-26)22-23-16(24)12-4-6-25(7-5-12)17(27)13-2-3-14(18)20-8-13/h2-3,8,10-12H,4-7,9H2,1H3,(H2,18,20)
• InChIKey: IRGZNWPSFWKRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 5-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: 5-({4-[4-methyl-5-(1H-1,2,4-triazol-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2896631
• LogD (pH = 7.4): -1.1073493
• Log P: -1.1044014
• 摩尔折射率: 114.1085 cm^3
• 极化性: 36.534092 Å^3
• 极化表面积: 120.64 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: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.04
• 极化表面积: 120.64 Å^2
• 可自由旋转的化学键: 4