5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 820342
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)CO)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: OCC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H30N4O3/c1-14-3-5-17(28-14)12-22-21(27)20-18-11-16(4-6-19(18)24(2)23-20)25-9-7-15(13-26)8-10-25/h3,5,15-16,26H,4,6-13H2,1-2H3,(H,22,27)
• InChIKey: PKGKXJDORQTTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[4-(hydroxymethyl)-1-piperidinyl]-1-methyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.070431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6864288
• LogD (pH = 7.4): 0.069918804
• Log P: 1.1625899
• 摩尔折射率: 120.17 cm^3
• 极化性: 40.77698 Å^3
• 极化表面积: 83.53 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -4.81
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5