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

• ChemBase编号: 344241
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H28N4O2/c1-14-6-7-16(26-14)13-24-10-8-15(9-11-24)12-21-20(25)19-17-4-2-3-5-18(17)22-23-19/h6-7,15H,2-5,8-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: AGZYBERTEMNDDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.061443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46641144
• LogD (pH = 7.4): 1.2812122
• Log P: 2.4256322
• 摩尔折射率: 103.2845 cm^3
• 极化性: 38.37886 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5