1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase编号: 512738
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)Cn1ncc2c1cccc2
• InChI: InChI=1S/C22H27N5O/c28-21(16-27-20-9-2-1-7-18(20)13-24-27)25-11-4-8-19(15-25)22-23-10-12-26(22)14-17-5-3-6-17/h1-2,7,9-10,12-13,17,19H,3-6,8,11,14-16H2
• InChIKey: XOCQOYHNXCCVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(indazol-1-yl)ethanone
• 别名: 1-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7507526
• LogD (pH = 7.4): 2.3886192
• Log P: 2.417403
• 摩尔折射率: 119.4667 cm^3
• 极化性: 42.819256 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.52
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5