N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 699500
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n[nH]cc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C20H25N5O2/c1-2-21-20(27)18-11-15(23-19(26)17-7-8-22-24-17)12-25(18)16-9-13-5-3-4-6-14(13)10-16/h3-8,15-16,18H,2,9-12H2,1H3,(H,21,27)(H,22,24)(H,23,26)/t15-,18-/m0/s1
• InChIKey: CTWVTWOGVMJTMX-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(1H-pyrazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.424646
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.43579867
• LogD (pH = 7.4): 1.0597836
• Log P: 1.2807138
• 摩尔折射率: 103.579 cm^3
• 极化性: 39.12187 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.1
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5