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

• ChemBase编号: 732251
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(CC)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C19H29N7O/c1-3-23(2)13-18(27)25-9-6-15(7-10-25)19-22-21-17(26(19)16-4-5-16)12-24-11-8-20-14-24/h8,11,14-16H,3-7,9-10,12-13H2,1-2H3
• InChIKey: KURPFLNMMRAGBF-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-[ethyl(methyl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-[ethyl(methyl)amino]ethanone
• 别名: (2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)ethyl(methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2092957
• LogD (pH = 7.4): -1.019058
• Log P: -0.42869833
• 摩尔折射率: 105.7438 cm^3
• 极化性: 39.58689 Å^3
• 极化表面积: 72.08 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: 0
• Log P: -0.15
• LOG S: -3.09
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7