[(4-chloro-1-methyl-1H-indazol-3-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 424664
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(Cc1nn(c2c1c(Cl)ccc2)C)C)c1ccccn1
• InChI: InChI=1S/C18H21ClN4O/c1-22(17(12-24-3)14-8-4-5-10-20-14)11-15-18-13(19)7-6-9-16(18)23(2)21-15/h4-10,17H,11-12H2,1-3H3
• InChIKey: CJVBCRHMSCKPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methoxy-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2481756
• LogD (pH = 7.4): 2.7863288
• Log P: 2.8001504
• 摩尔折射率: 106.8367 cm^3
• 极化性: 38.39703 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.09
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6