N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 540418
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C3CCN(CC3)CC)C2)C(=O)NCC)n(ncc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CC)NC(=O)c1ccnn1C
• InChI: InChI=1S/C19H32N6O2/c1-4-20-18(26)17-12-14(22-19(27)16-6-9-21-23(16)3)13-25(17)15-7-10-24(5-2)11-8-15/h6,9,14-15,17H,4-5,7-8,10-13H2,1-3H3,(H,20,26)(H,22,27)/t14-,17-/m0/s1
• InChIKey: YKEIAVONIZMSMU-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.537936
• LogD (pH = 7.4): -2.669085
• Log P: -0.79063517
• 摩尔折射率: 116.8968 cm^3
• 极化性: 40.343376 Å^3
• 极化表面积: 82.5 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: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.26
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6