N-(3-cyanophenyl)-4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

• ChemBase编号: 421463
• 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)Nc2cc(C#N)ccc2)CC1)CN(C)C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)13-17-22-23-18(25(17)3)15-7-9-26(10-8-15)19(27)21-16-6-4-5-14(11-16)12-20/h4-6,11,15H,7-10,13H2,1-3H3,(H,21,27)
• InChIKey: ABLVUWLSRIMZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• 别名: N-(3-cyanophenyl)-4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0596485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3059493
• LogD (pH = 7.4): 0.68160325
• Log P: 0.7329435
• 摩尔折射率: 107.287 cm^3
• 极化性: 39.15971 Å^3
• 极化表面积: 90.08 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: 0.92
• LOG S: -2.93
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 4