3-cyclopropaneamido-4-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

• ChemBase编号: 699955
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H26N4O2/c1-13-6-7-15(12-19(13)23-21(27)14-8-9-14)20(26)22-11-10-18-16-4-2-3-5-17(16)24-25-18/h6-7,12,14H,2-5,8-11H2,1H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: GCGGGGUPYJWBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.761363
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9123974
• LogD (pH = 7.4): 2.913267
• Log P: 2.9132783
• 摩尔折射率: 107.4378 cm^3
• 极化性: 39.328587 Å^3
• 极化表面积: 86.88 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: 1.46
• LOG S: -3.11
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6