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

• ChemBase编号: 734038
• 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)CNC(=O)CC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCC(=O)NCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H27N7O2/c1-2-17(27)21-11-18(28)25-8-5-14(6-9-25)19-23-22-16(26(19)15-3-4-15)12-24-10-7-20-13-24/h7,10,13-15H,2-6,8-9,11-12H2,1H3,(H,21,27)
• InChIKey: WIFSXFUWJBYTPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5910635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.607207
• LogD (pH = 7.4): -1.1424636
• Log P: -1.0817522
• 摩尔折射率: 104.9966 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: -0.87
• LOG S: -2.58
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7