N-[3-(1H-indazol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 816459
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H25N7O2/c27-19(17-15-25(23-22-17)9-8-24-10-12-28-13-11-24)20-6-3-7-26-18-5-2-1-4-16(18)14-21-26/h1-2,4-5,14-15H,3,6-13H2,(H,20,27)
• InChIKey: UPXCROMVMALMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729471
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3552387
• LogD (pH = 7.4): 0.548197
• Log P: 0.58895934
• 摩尔折射率: 128.2006 cm^3
• 极化性: 40.99738 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.84
• LOG S: -3.35
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 8