N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide

• ChemBase编号: 581923
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H36N4O2/c1-18-8-9-23-22(15-18)24(27-26-23)25(30)29(17-21-7-4-14-31-21)16-19-10-12-28(13-11-19)20-5-2-3-6-20/h8-9,15,19-21H,2-7,10-14,16-17H2,1H3,(H,26,27)
• InChIKey: DSZHEDUBDDVCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-5-methyl-N-(tetrahydro-2-furanylmethyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.520565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29985642
• LogD (pH = 7.4): 1.254623
• Log P: 3.3364575
• 摩尔折射率: 124.5511 cm^3
• 极化性: 48.75218 Å^3
• 极化表面积: 61.46 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: 3.99
• LOG S: -5.03
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6