{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 642310
• 分子式: C20H24ClN5
• 平均质量: 369.89106
• 单一同位素质量: 369.17202347
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H24ClN5/c1-25(13-19-17-8-3-4-9-18(17)22-23-19)11-15-12-26(2)24-20(15)14-6-5-7-16(21)10-14/h5-7,10,12H,3-4,8-9,11,13H2,1-2H3,(H,22,23)
• InChIKey: FOHZSIVKQVHQFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.707268
• LogD (pH = 7.4): 4.1319914
• Log P: 4.3061
• 摩尔折射率: 118.3646 cm^3
• 极化性: 41.641235 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.42
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5