methyl 3-(4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 579315
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1cn(nc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H22N4O2/c1-25-19(24)7-9-23-12-14(10-20-23)11-22-8-6-18-16(13-22)15-4-2-3-5-17(15)21-18/h2-5,10,12,21H,6-9,11,13H2,1H3
• InChIKey: NLVDHUWYIQCXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-[4-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylmethyl)-1H-pyrazol-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 15.916148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47317848
• LogD (pH = 7.4): 1.6674955
• Log P: 1.757816
• 摩尔折射率: 108.0538 cm^3
• 极化性: 38.14308 Å^3
• 极化表面积: 63.15 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: 1
• Log P: 1.64
• LOG S: -2.06
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6