N-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

• ChemBase编号: 669829
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2c(=O)c3c(oc2)ccc(c3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O3/c1-16-8-9-22-20(11-16)24(30)18(15-32-22)14-29-10-4-5-17(13-29)12-26-25(31)23-19-6-2-3-7-21(19)27-28-23/h2-3,6-9,11,15,17H,4-5,10,12-14H2,1H3,(H,26,31)(H,27,28)
• InChIKey: JTBZNAODSHWJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-({1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• 别名: N-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-3-piperidinyl}methyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.228753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3810272
• LogD (pH = 7.4): 2.877705
• Log P: 3.1016963
• 摩尔折射率: 124.0463 cm^3
• 极化性: 47.814674 Å^3
• 极化表面积: 87.32 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: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.38
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5