N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 431387
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H]1C[C@H](N(C1)C1CCCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H33N5O2/c1-5-21-19(26)18-10-14(12-25(18)15-8-6-7-9-15)22-20(27)17-11-16(13(2)3)23-24(17)4/h11,13-15,18H,5-10,12H2,1-4H3,(H,21,26)(H,22,27)/t14-,18-/m0/s1
• InChIKey: UWLPYCBLYYXSDA-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: (4S)-1-cyclopentyl-N-ethyl-4-{[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.438271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5115911
• LogD (pH = 7.4): 1.1556175
• Log P: 1.5553449
• 摩尔折射率: 116.9032 cm^3
• 极化性: 40.5722 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.4
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6