N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 836961
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N[C@H]1C[C@H](N(Cc2cocc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-4-20-19(26)17-7-14(10-24(17)9-13-5-6-27-11-13)21-18(25)16-8-15(12(2)3)22-23-16/h5-6,8,11-12,14,17H,4,7,9-10H2,1-3H3,(H,20,26)(H,21,25)(H,22,23)/t14-,17-/m0/s1
• InChIKey: NTDBXUZZXFKXSO-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.747313
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.23853618
• LogD (pH = 7.4): 0.9181764
• Log P: 0.9416856
• 摩尔折射率: 102.4 cm^3
• 极化性: 38.65825 Å^3
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.9
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 7