3-(1H-pyrazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 516672
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCn1cccn1
• InChI: InChI=1S/C20H24N6O/c27-19(7-13-26-12-4-9-23-26)24-11-3-5-17(15-24)20-22-10-14-25(20)16-18-6-1-2-8-21-18/h1-2,4,6,8-10,12,14,17H,3,5,7,11,13,15-16H2
• InChIKey: NDCAEORYFFNAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(pyrazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-[(2-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2583708
• LogD (pH = 7.4): 0.9713255
• Log P: 0.99866444
• 摩尔折射率: 113.2289 cm^3
• 极化性: 39.21669 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.95
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6