1-(2-methoxyethyl)-2-{[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 622310
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccn1)CCOC)C(c1ccccc1)CC
• Canonical SMILES: COCCn1ccnc1CN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)CC
• InChI: InChI=1S/C22H29N5O/c1-3-18(17-7-5-4-6-8-17)22-19-15-26(11-9-20(19)24-25-22)16-21-23-10-12-27(21)13-14-28-2/h4-8,10,12,18H,3,9,11,13-16H2,1-2H3,(H,24,25)
• InChIKey: CBDBWDOLZIYIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-2-{[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-(2-methoxyethyl)-2-{[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}imidazole
• 别名: 5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-(1-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.512998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4762999
• LogD (pH = 7.4): 2.6709304
• Log P: 2.7591498
• 摩尔折射率: 112.9091 cm^3
• 极化性: 42.797127 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.12
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8