4-chloro-3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methyl-1H-indazole

• ChemBase编号: 393987
• 分子式: C19H27ClN4
• 平均质量: 346.89748
• 单一同位素质量: 346.19242456
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCN(CC1)C1CCCC1)nn2C
• InChI: InChI=1S/C19H27ClN4/c1-22-18-9-4-8-16(20)19(18)17(21-22)14-23-10-5-11-24(13-12-23)15-6-2-3-7-15/h4,8-9,15H,2-3,5-7,10-14H2,1H3
• InChIKey: ZAXVPUQBJQEPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methylindazole
• 别名: 4-chloro-3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15935773
• LogD (pH = 7.4): 0.7847366
• Log P: 3.3086784
• 摩尔折射率: 111.4431 cm^3
• 极化性: 40.14561 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.69
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3