N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 422276
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c2cc(C(=O)NC3CC(=O)N(C3)C3CCCCCC3)ccn2)cnnc1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H24N6O2/c26-18-10-15(11-25(18)16-5-3-1-2-4-6-16)23-19(27)14-7-8-20-17(9-14)24-12-21-22-13-24/h7-9,12-13,15-16H,1-6,10-11H2,(H,23,27)
• InChIKey: FSQRVMUSAVBZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.621533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7142177
• LogD (pH = 7.4): 0.7145428
• Log P: 0.714547
• 摩尔折射率: 112.0703 cm^3
• 极化性: 37.853157 Å^3
• 极化表面积: 93.01 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: 0.55
• LOG S: -2.36
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4