N-[1-(morpholin-4-ylmethyl)cyclopentyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 606821
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(c2nc(C(=O)NC3(CN4CCOCC4)CCCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c25-17(15-4-3-5-16(21-15)24-13-19-20-14-24)22-18(6-1-2-7-18)12-23-8-10-26-11-9-23/h3-5,13-14H,1-2,6-12H2,(H,22,25)
• InChIKey: LYTWYTBOTHDACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.163698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.64952
• LogD (pH = 7.4): 0.589378
• Log P: 0.6915251
• 摩尔折射率: 109.3787 cm^3
• 极化性: 37.015366 Å^3
• 极化表面积: 85.17 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: 1
• Log P: -0.22
• LOG S: -2.92
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5