2-{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-(cyclopropylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 371889
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H27ClN4O/c1-22-18-4-2-3-16(20)19(18)17(21-22)13-23-8-9-24(11-14-5-6-14)15(12-23)7-10-25/h2-4,14-15,25H,5-13H2,1H3
• InChIKey: OQDQQJJWCOBCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-(cyclopropylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-chloro-1-methylindazol-3-yl)methyl]-1-(cyclopropylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-(cyclopropylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0075012
• LogD (pH = 7.4): 0.65369093
• Log P: 2.1042187
• 摩尔折射率: 112.9344 cm^3
• 极化性: 40.74946 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 1.61
• LOG S: -2.21
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6