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

• ChemBase编号: 700547
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N[C@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H29N5O3/c1-2-20-19(26)17-9-13(11-24(17)14-5-7-27-8-6-14)21-18(25)16-10-15(22-23-16)12-3-4-12/h10,12-14,17H,2-9,11H2,1H3,(H,20,26)(H,21,25)(H,22,23)/t13-,17-/m0/s1
• InChIKey: FLLHVOOKPPJCHV-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.714244
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3617013
• LogD (pH = 7.4): -0.75050783
• Log P: -0.42557284
• 摩尔折射率: 101.9473 cm^3
• 极化性: 38.81324 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: 0.43
• LOG S: -2.31
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6