N-(3-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide

• ChemBase编号: 396540
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)CCNC(=O)C)CC1)Cn1cncc1)C
• Canonical SMILES: CC(=O)NCCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H25N7O2/c1-13(25)19-6-3-16(26)24-8-4-14(5-9-24)17-21-20-15(22(17)2)11-23-10-7-18-12-23/h7,10,12,14H,3-6,8-9,11H2,1-2H3,(H,19,25)
• InChIKey: AMCABEFVFUUKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• IUPAC传统名: N-(3-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• 别名: N-(3-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.306862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5363188
• LogD (pH = 7.4): -2.0715494
• Log P: -2.0108397
• 摩尔折射率: 97.8579 cm^3
• 极化性: 36.367844 Å^3
• 极化表面积: 97.94 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: 1
• Log P: -1.6
• LOG S: -1.76
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6