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

• ChemBase编号: 627398
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(C#N)cc2)CC1)CN1CCCC1)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H25N7O/c1-25-18(14-26-8-2-3-9-26)23-24-19(25)15-6-10-27(11-7-15)20(28)16-4-5-17(12-21)22-13-16/h4-5,13,15H,2-3,6-11,14H2,1H3
• InChIKey: DMNGUROPXKQHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2769697
• LogD (pH = 7.4): 0.1015254
• Log P: 0.2533943
• 摩尔折射率: 107.8378 cm^3
• 极化性: 39.893272 Å^3
• 极化表面积: 90.94 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: 0
• Log P: -0.13
• LOG S: -3.43
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 4