4-chloro-1-methyl-3-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 791124
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(c2ncncc2)CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCC(CC1)c1ccncn1)nn2C
• InChI: InChI=1S/C18H20ClN5/c1-23-17-4-2-3-14(19)18(17)16(22-23)11-24-9-6-13(7-10-24)15-5-8-20-12-21-15/h2-5,8,12-13H,6-7,9-11H2,1H3
• InChIKey: IEMIMIUAAGJKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-[(4-pyrimidin-4-ylpiperidin-1-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): 0.7564949
• LogD (pH = 7.4): 2.2843156
• Log P: 2.5244591
• 摩尔折射率: 107.1664 cm^3
• 极化性: 37.850536 Å^3
• 极化表面积: 46.84 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: 1.59
• LOG S: -2.04
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3