N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 713517
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(NCc1nn(c2c1c(Cl)ccc2)C)CCC1CCCCN1C
• InChI: InChI=1S/C18H25ClN4O/c1-22-11-4-3-6-13(22)9-10-17(24)20-12-15-18-14(19)7-5-8-16(18)23(2)21-15/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H,20,24)
• InChIKey: HOMFONZNNLDCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.982555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.010284
• LogD (pH = 7.4): 0.26688024
• Log P: 2.377421
• 摩尔折射率: 108.1845 cm^3
• 极化性: 38.696415 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5