2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 737628
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(CC1)CCn1nccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H29N5O/c1-15(2)18-20-9-14-24(18)16(3)19(25)22-11-5-17(6-12-22)7-13-23-10-4-8-21-23/h4,8-10,14-17H,5-7,11-13H2,1-3H3
• InChIKey: PTSYJSCNQCKMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2463315
• LogD (pH = 7.4): 2.064542
• Log P: 2.197154
• 摩尔折射率: 109.6661 cm^3
• 极化性: 37.80659 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.11
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6