(2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 549438
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nn(c2c1c(Cl)ccc2)C)CC1CCCO1)C
• InChI: InChI=1S/C18H27ClN4O/c1-21(2)9-10-23(12-14-6-5-11-24-14)13-16-18-15(19)7-4-8-17(18)22(3)20-16/h4,7-8,14H,5-6,9-13H2,1-3H3
• InChIKey: MALZCVSSFWTJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(4-chloro-1-methylindazol-3-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N',N'-dimethyl-N-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7869473
• LogD (pH = 7.4): 0.7609846
• Log P: 2.4841306
• 摩尔折射率: 110.3882 cm^3
• 极化性: 39.711174 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.12
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7