3-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 526613
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1c(c2c(n1C)cccc2Cl)CNCCC(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H25ClN4O/c1-13-5-4-10-23(12-13)17(24)8-9-20-11-15-18-14(19)6-3-7-16(18)22(2)21-15/h3,6-7,13,20H,4-5,8-12H2,1-2H3
• InChIKey: GCQKEWCSYDPKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[(4-chloro-1-methylindazol-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(3-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 摩尔折射率: 107.8329 cm^3
• 极化性: 38.696438 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20581618
• LogD (pH = 7.4): 1.5274929
• Log P: 2.2345936

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.36