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

• ChemBase编号: 725024
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H27N7O/c26-18(17-12-25(24-23-17)11-13-4-3-8-19-10-13)20-9-7-16-14-5-1-2-6-15(14)21-22-16/h12-13,19H,1-11H2,(H,20,26)(H,21,22)
• InChIKey: BNDTWOVLPPQLKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.744057
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0413876
• LogD (pH = 7.4): -1.5694832
• Log P: 1.0410652
• 摩尔折射率: 111.788 cm^3
• 极化性: 37.464607 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: 0.03
• LOG S: -3.14
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6