4-chloro-1-methyl-3-{1-[2-(morpholin-4-yl)ethyl]-1H-imidazol-2-yl}-1H-indazole

• ChemBase编号: 511447
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(ccn1)CCN1CCOCC1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1CCN1CCOCC1
• InChI: InChI=1S/C17H20ClN5O/c1-21-14-4-2-3-13(18)15(14)16(20-21)17-19-5-6-23(17)8-7-22-9-11-24-12-10-22/h2-6H,7-12H2,1H3
• InChIKey: VTXHDTZVARGJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{1-[2-(morpholin-4-yl)ethyl]-1H-imidazol-2-yl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{1-[2-(morpholin-4-yl)ethyl]imidazol-2-yl}indazole
• 别名: 4-chloro-1-methyl-3-[1-(2-morpholin-4-ylethyl)-1H-imidazol-2-yl]-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68126196
• LogD (pH = 7.4): 2.1584756
• Log P: 2.3399992
• 摩尔折射率: 115.7686 cm^3
• 极化性: 37.832577 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.88
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 4