4-chloro-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 476462
• 分子式: C16H22ClN7O2
• 平均质量: 379.84458
• 单一同位素质量: 379.15235066
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3ncc[nH]3)C2)C(=O)NCC)n(ncc1Cl)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1[nH]ccn1)NC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C16H22ClN7O2/c1-3-18-15(25)12-6-10(8-24(12)9-13-19-4-5-20-13)22-16(26)14-11(17)7-21-23(14)2/h4-5,7,10,12H,3,6,8-9H2,1-2H3,(H,18,25)(H,19,20)(H,22,26)/t10-,12+/m1/s1
• InChIKey: QAONOXKUBIBGIT-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.547611
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.544076
• LogD (pH = 7.4): -0.9171868
• Log P: -0.891035
• 摩尔折射率: 108.3963 cm^3
• 极化性: 36.918236 Å^3
• 极化表面积: 107.94 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: -1.75
• LOG S: -1.78
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6