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

• ChemBase编号: 555273
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)CCNC(=O)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H27N7O2/c1-14(27)21-7-4-18(28)25-9-5-15(6-10-25)19-23-22-17(26(19)16-2-3-16)12-24-11-8-20-13-24/h8,11,13,15-16H,2-7,9-10,12H2,1H3,(H,21,27)
• InChIKey: YGCNALKBYKOTNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.07073
• LogD (pH = 7.4): -1.6059842
• Log P: -1.5452752
• 摩尔折射率: 105.0691 cm^3
• 极化性: 39.31484 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.94
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7