N-[(1R,3S)-3-[(2,3-dihydro-1H-inden-2-yl)carbamoyl]cyclopentyl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 845506
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)NC3Cc4c(C3)cccc4)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N[C@@H]1CC[C@@H](C1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-2-11-26-20(9-10-23-26)22(28)24-18-8-7-17(14-18)21(27)25-19-12-15-5-3-4-6-16(15)13-19/h3-6,9-10,17-19H,2,7-8,11-14H2,1H3,(H,24,28)(H,25,27)/t17-,18+/m0/s1
• InChIKey: AKUQVJGRNSHSFC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(2,3-dihydro-1H-inden-2-yl)carbamoyl]cyclopentyl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(2,3-dihydro-1H-inden-2-yl)carbamoyl]cyclopentyl]-2-propylpyrazole-3-carboxamide
• 别名: N-{(1R*,3S*)-3-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]cyclopentyl}-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.452827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3817089
• LogD (pH = 7.4): 2.3817232
• Log P: 2.3817234
• 摩尔折射率: 119.806 cm^3
• 极化性: 41.33961 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.4
• LOG S: -4.02
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6