N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 491219
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H20ClN5/c1-21-9-12(8-19-21)10-23(13-6-7-13)11-15-17-14(18)4-3-5-16(17)22(2)20-15/h3-5,8-9,13H,6-7,10-11H2,1-2H3
• InChIKey: TVGXRKTUMXUTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.349886
• LogD (pH = 7.4): 2.568271
• Log P: 2.6647947
• 摩尔折射率: 114.8416 cm^3
• 极化性: 36.441086 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.47
• LOG S: -2.71
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5