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

• ChemBase编号: 858717
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(19-16-8-2-3-9-17(16)23-24-19)22-14-18(15-7-6-10-21-13-15)25-11-4-1-5-12-25/h6-7,10,13,18H,1-5,8-9,11-12,14H2,(H,22,26)(H,23,24)
• InChIKey: FARMIPTWSDKMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.053492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42137346
• LogD (pH = 7.4): 2.0488758
• Log P: 2.3895228
• 摩尔折射率: 103.1492 cm^3
• 极化性: 38.839897 Å^3
• 极化表面积: 73.91 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: 0.83
• LOG S: -1.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5