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

• ChemBase编号: 560335
• 分子式: C16H22ClN5O3
• 平均质量: 367.83058
• 单一同位素质量: 367.14111727
• SMILES: N1(C(=O)C2CCC2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(c[nH]n2)Cl)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1CCC1)NC(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C16H22ClN5O3/c1-2-18-14(23)12-6-10(8-22(12)16(25)9-4-3-5-9)20-15(24)13-11(17)7-19-21-13/h7,9-10,12H,2-6,8H2,1H3,(H,18,23)(H,19,21)(H,20,24)/t10-,12+/m1/s1
• InChIKey: YUMPHBLMKNISKG-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217681
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.22314474
• LogD (pH = 7.4): 0.21672153
• Log P: 0.22322778
• 摩尔折射率: 92.3078 cm^3
• 极化性: 35.10978 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.33
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5