1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 461954
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCC(c3n(ccn3)CCOC)CC1)CCCC2
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H31N5O2/c1-28-15-14-26-13-10-22-21(26)16-8-11-25(12-9-16)20(27)7-6-19-17-4-2-3-5-18(17)23-24-19/h10,13,16H,2-9,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: KEWRJIPYRWEJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-(3-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8688089
• LogD (pH = 7.4): 1.5119157
• Log P: 1.5414176
• 摩尔折射率: 109.4914 cm^3
• 极化性: 41.384834 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7