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

• ChemBase编号: 710405
• 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)NCC)C[C@H](NC(=O)c2c(n[nH]c2)CC)C1)C1CCN(CC1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C)NC(=O)c1c[nH]nc1CC
• InChI: InChI=1S/C19H32N6O2/c1-4-16-15(11-21-23-16)18(26)22-13-10-17(19(27)20-5-2)25(12-13)14-6-8-24(3)9-7-14/h11,13-14,17H,4-10,12H2,1-3H3,(H,20,27)(H,21,23)(H,22,26)/t13-,17-/m0/s1
• InChIKey: YQVWYZDZNCNCRY-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.646002
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0367284
• LogD (pH = 7.4): -1.9983009
• Log P: -0.48384273
• 摩尔折射率: 106.2731 cm^3
• 极化性: 40.342182 Å^3
• 极化表面积: 93.36 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: 3
• Log P: 0.06
• LOG S: -3.31
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 6