[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 603080
• 分子式: C18H22ClN5
• 平均质量: 343.85378
• 单一同位素质量: 343.15637341
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H22ClN5/c1-23(10-15-12-6-3-4-8-14(12)20-21-15)11-16-18-13(19)7-5-9-17(18)24(2)22-16/h5,7,9H,3-4,6,8,10-11H2,1-2H3,(H,20,21)
• InChIKey: LWVLAHBEUISDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.42279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7319047
• LogD (pH = 7.4): 3.355258
• Log P: 3.373374
• 摩尔折射率: 109.4059 cm^3
• 极化性: 38.207184 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.06
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4