N-methyl-3-propanamido-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase编号: 428475
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H24N4O2/c1-3-18(24)20-14-8-6-7-13(11-14)19(25)23(2)12-17-15-9-4-5-10-16(15)21-22-17/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: QBRODYMUZLWNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-propanamido-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-propanamido-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• 别名: N-methyl-3-(propionylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.828124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5358493
• LogD (pH = 7.4): 2.5359597
• Log P: 2.5359614
• 摩尔折射率: 99.7112 cm^3
• 极化性: 36.450302 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.41
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5