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

• ChemBase编号: 718702
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(C#N)cc2)CC1)CN(C)C)CC
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C19H25N7O/c1-4-26-17(13-24(2)3)22-23-18(26)14-7-9-25(10-8-14)19(27)15-5-6-16(11-20)21-12-15/h5-6,12,14H,4,7-10,13H2,1-3H3
• InChIKey: GCPDYPWQVNJWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridine-2-carbonitrile
• IUPAC传统名: 5-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridine-2-carbonitrile
• 别名: 5-[(4-{5-[(dimethylamino)methyl]-4-ethyl-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): -0.8301884
• LogD (pH = 7.4): 0.15359244
• Log P: 0.20440479
• 摩尔折射率: 105.0454 cm^3
• 极化性: 38.777843 Å^3
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.3
• LOG S: -3.2
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 5