1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 533505
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)C(OC)(C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)(C)C
• InChI: InChI=1S/C19H28N6O2/c1-19(2,27-3)18(26)24-9-6-14(7-10-24)17-22-21-16(25(17)15-4-5-15)12-23-11-8-20-13-23/h8,11,13-15H,4-7,9-10,12H2,1-3H3
• InChIKey: GFROYWRMZZOCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methoxy-2-methylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3750509
• LogD (pH = 7.4): 0.08969493
• Log P: 0.15040383
• 摩尔折射率: 103.2268 cm^3
• 极化性: 38.77427 Å^3
• 极化表面积: 78.07 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: -0.13
• LOG S: -3.12
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6