N-[2-(1H-imidazol-4-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 446277
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1[nH]c2c(c1CCC(=O)NCCc1nc[nH]c1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H21N5O/c21-15(17-8-7-11-9-16-10-18-11)6-5-14-12-3-1-2-4-13(12)19-20-14/h9-10H,1-8H2,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: OURIOZXJOFEEKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098393
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.0019375387
• LogD (pH = 7.4): 0.73920244
• Log P: 0.79123175
• 摩尔折射率: 81.2074 cm^3
• 极化性: 30.452175 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 0.65
• LOG S: -1.85
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6