4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 502305
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cc(cc4)OC)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2)C
• InChI: InChI=1S/C20H24N4O2/c1-4-8-24-12-16(13(2)22-24)20(25)23-9-7-19-17(11-23)15-10-14(26-3)5-6-18(15)21-19/h5-6,10,12,21H,4,7-9,11H2,1-3H3
• InChIKey: QXXVEFXEEVKMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-methyl-1-propylpyrazole
• 别名: 8-methoxy-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.842736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1064172
• LogD (pH = 7.4): 2.106549
• Log P: 2.106551
• 摩尔折射率: 113.1571 cm^3
• 极化性: 39.282234 Å^3
• 极化表面积: 63.15 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: 2.05
• LOG S: -3.52
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4