N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 524460
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H30N4O/c1-14-8-15(2)22-20(9-14)19(18(5)25-22)11-21(28)24-12-23(6-7-23)13-27-17(4)10-16(3)26-27/h8-10,25H,6-7,11-13H2,1-5H3,(H,24,28)
• InChIKey: OVMFSDDQECPPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.869136
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4782917
• LogD (pH = 7.4): 3.4812768
• Log P: 3.4813151
• 摩尔折射率: 124.9592 cm^3
• 极化性: 44.13362 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.85
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6