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

• ChemBase编号: 357425
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(n(nc(c1)C)C)C(=O)N[C@@H]1CN(C(=O)c2c[nH]cc2)[C@H](C(=O)NCC)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc[nH]c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C18H24N6O3/c1-4-20-16(25)15-8-13(10-24(15)18(27)12-5-6-19-9-12)21-17(26)14-7-11(2)22-23(14)3/h5-7,9,13,15,19H,4,8,10H2,1-3H3,(H,20,25)(H,21,26)/t13-,15-/m0/s1
• InChIKey: YKNMNZOHEQUDQC-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211946
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8820504
• LogD (pH = 7.4): -0.88192785
• Log P: -0.8819262
• 摩尔折射率: 110.9891 cm^3
• 极化性: 37.1011 Å^3
• 极化表面积: 112.12 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: -2.95
• LOG S: -0.71
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5