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

• ChemBase编号: 527439
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C2CCCC2)C(=O)N(CC)CC)n(ncc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1ccnn1C)CC
• InChI: InChI=1S/C19H31N5O2/c1-4-23(5-2)19(26)17-12-14(13-24(17)15-8-6-7-9-15)21-18(25)16-10-11-20-22(16)3/h10-11,14-15,17H,4-9,12-13H2,1-3H3,(H,21,25)/t14-,17-/m0/s1
• InChIKey: KBRRBKCUSOQGJT-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.533013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5281096
• LogD (pH = 7.4): 0.20548883
• Log P: 0.7609366
• 摩尔折射率: 112.7556 cm^3
• 极化性: 38.81434 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.04
• LOG S: -3.18
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6