N-[(3S,5S)-1-(1-ethyl-1H-pyrazole-5-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 865491
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(=O)c2n(ncc2)CC)[C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccnn1CC)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H24N6O3/c1-3-19-17(26)15-10-12(22-16(25)13-6-5-8-20-13)11-23(15)18(27)14-7-9-21-24(14)4-2/h5-9,12,15,20H,3-4,10-11H2,1-2H3,(H,19,26)(H,22,25)/t12-,15-/m0/s1
• InChIKey: WNVPJDGSHMMDGR-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-(1-ethyl-1H-pyrazole-5-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-ethylpyrazole-3-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.73650104
• LogD (pH = 7.4): -0.7364876
• Log P: -0.73648727
• 摩尔折射率: 111.0237 cm^3
• 极化性: 37.17804 Å^3
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.768339

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.97
• LOG S: -1.54
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 6