N-methyl-5-[1-(piperidin-1-yl)ethyl]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 587132
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1oc(cc1)C(N1CCCCC1)C)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)N(Cc1nncn1C(C)C)C)N1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c1-14(2)24-13-20-21-18(24)12-22(4)19(25)17-9-8-16(26-17)15(3)23-10-6-5-7-11-23/h8-9,13-15H,5-7,10-12H2,1-4H3
• InChIKey: FDERNMWLOGZWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[1-(piperidin-1-yl)ethyl]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-[1-(1-piperidinyl)ethyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.322069
• LogD (pH = 7.4): 0.445389
• Log P: 1.1756009
• 摩尔折射率: 103.4764 cm^3
• 极化性: 38.38836 Å^3
• 极化表面积: 67.4 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: 1.48
• LOG S: -3.08
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6