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

• ChemBase编号: 611116
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCOC(C1)c1cccnc1)nn2C
• InChI: InChI=1S/C18H19ClN4O/c1-22-16-6-2-5-14(19)18(16)15(21-22)11-23-8-9-24-17(12-23)13-4-3-7-20-10-13/h2-7,10,17H,8-9,11-12H2,1H3
• InChIKey: CPNCEKGTRXCIMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0806134
• LogD (pH = 7.4): 2.3892248
• Log P: 2.3949645
• 摩尔折射率: 105.3148 cm^3
• 极化性: 37.66329 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.09
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3