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

• ChemBase编号: 843745
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1ncc(nc1)C)CCCC2
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H21N5O/c1-11-8-18-12(9-17-11)10-19-16(22)7-6-15-13-4-2-3-5-14(13)20-21-15/h8-9H,2-7,10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: NTXASMUFQBNOSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.844131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36850503
• LogD (pH = 7.4): 0.3687117
• Log P: 0.36871436
• 摩尔折射率: 83.8309 cm^3
• 极化性: 31.76494 Å^3
• 极化表面积: 83.56 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: 0.61
• LOG S: -1.9
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5