N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 437293
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(c2ncc(C(=O)N(CC3OCCC3)CC3CCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C18H23N5O2/c24-18(15-6-7-17(19-9-15)23-12-20-21-13-23)22(10-14-3-1-4-14)11-16-5-2-8-25-16/h6-7,9,12-14,16H,1-5,8,10-11H2
• InChIKey: FRRZQKBWROJILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-(cyclobutylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0940623
• LogD (pH = 7.4): 1.094466
• Log P: 1.0944711
• 摩尔折射率: 106.0487 cm^3
• 极化性: 35.480736 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.86
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6