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

• ChemBase编号: 451008
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(c2cc(C(=O)NC3(CN4CCOCC4)CCCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c25-17(15-3-6-19-16(11-15)24-13-20-21-14-24)22-18(4-1-2-5-18)12-23-7-9-26-10-8-23/h3,6,11,13-14H,1-2,4-5,7-10,12H2,(H,22,25)
• InChIKey: MQFXWDSTAVCMTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0912856
• LogD (pH = 7.4): 0.19055855
• Log P: 0.30567476
• 摩尔折射率: 109.7507 cm^3
• 极化性: 37.01039 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: -0.4
• LOG S: -2.77
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5