(1S,3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 641045
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(CC(=O)N[C@H]2C[C@@H](C(=O)Nc3cc4c(cc3)CCC4)CC2)nccc1C
• Canonical SMILES: O=C(Cn1nccc1C)N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H26N4O2/c1-14-9-10-22-25(14)13-20(26)23-18-8-6-17(12-18)21(27)24-19-7-5-15-3-2-4-16(15)11-19/h5,7,9-11,17-18H,2-4,6,8,12-13H2,1H3,(H,23,26)(H,24,27)/t17-,18+/m0/s1
• InChIKey: KOXKZLGZNYMJJA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-[2-(5-methylpyrazol-1-yl)acetamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(2,3-dihydro-1H-inden-5-yl)-3-{[(5-methyl-1H-pyrazol-1-yl)acetyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.256525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.514495
• LogD (pH = 7.4): 2.5148137
• Log P: 2.5148177
• 摩尔折射率: 116.7262 cm^3
• 极化性: 39.545876 Å^3
• 极化表面积: 76.02 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: 2.17
• LOG S: -3.73
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5