N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 634922
• 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)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H20ClN5/c1-21-9-8-19-16(21)11-23(12-6-7-12)10-14-17-13(18)4-3-5-15(17)22(2)20-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: GJWYZOWLZFLVLA-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-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7002038
• LogD (pH = 7.4): 2.3891015
• Log P: 2.4153073
• 摩尔折射率: 103.1167 cm^3
• 极化性: 36.44871 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: 2.62
• LOG S: -2.83
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5