5-amino-N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 511641
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cc([nH]n2)N)C1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCCC1)NC(=O)c1n[nH]c(c1)N)CC
• InChI: InChI=1S/C19H32N6O2/c1-3-24(4-2)19(27)16-10-13(12-25(16)14-8-6-5-7-9-14)21-18(26)15-11-17(20)23-22-15/h11,13-14,16H,3-10,12H2,1-2H3,(H,21,26)(H3,20,22,23)/t13-,16+/m1/s1
• InChIKey: KTIXTSNDPWZUCQ-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768834
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6515093
• LogD (pH = 7.4): 0.11131297
• Log P: 0.7053419
• 摩尔折射率: 105.8448 cm^3
• 极化性: 40.041912 Å^3
• 极化表面积: 107.35 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: 3
• Log P: 0.12
• LOG S: -3.36
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 6