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

• ChemBase编号: 478234
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCN(C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CN(CCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C20H31N7O/c1-24(2)10-3-4-19(28)26-11-7-16(8-12-26)20-23-22-18(27(20)17-5-6-17)14-25-13-9-21-15-25/h9,13,15-17H,3-8,10-12,14H2,1-2H3
• InChIKey: UQLKSHVDYHGKAC-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}-4-(dimethylamino)butan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4-(dimethylamino)butan-1-one
• 别名: (4-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.198518
• LogD (pH = 7.4): -2.548254
• Log P: -0.25983232
• 摩尔折射率: 110.4496 cm^3
• 极化性: 41.424183 Å^3
• 极化表面积: 72.08 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: -0.29
• LOG S: -3.07
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 8