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

• ChemBase编号: 446298
• 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)COCCC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCCOCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H28N6O2/c1-2-11-27-13-18(26)24-8-5-15(6-9-24)19-22-21-17(25(19)16-3-4-16)12-23-10-7-20-14-23/h7,10,14-16H,2-6,8-9,11-13H2,1H3
• InChIKey: UDFGNTQLZZZGBX-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-propoxyethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-propoxyethanone
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.823652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49725068
• LogD (pH = 7.4): -0.032504845
• Log P: 0.028204048
• 摩尔折射率: 103.2922 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.43
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 8