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

• ChemBase编号: 764609
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)CCc1c2c(n[nH]1)CCCC2)C)C
• Canonical SMILES: O=C(N(C(c1cc2c([nH]1)cccc2)C)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H26N4O/c1-14(20-13-15-7-3-5-9-17(15)22-20)25(2)21(26)12-11-19-16-8-4-6-10-18(16)23-24-19/h3,5,7,9,13-14,22H,4,6,8,10-12H2,1-2H3,(H,23,24)
• InChIKey: VRAPPNWHPWNANH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4296875
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2493458
• LogD (pH = 7.4): 3.2502203
• Log P: 3.2502313
• 摩尔折射率: 104.3549 cm^3
• 极化性: 40.682663 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.76
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5