N-[(3S,5S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 507500
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c(nn(c1)C)C)CN1[C@H](C(=O)NCC)C[C@H](NC(=O)c2cnccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cn(nc1C)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H26N6O2/c1-4-21-19(27)17-8-16(22-18(26)14-6-5-7-20-9-14)12-25(17)11-15-10-24(3)23-13(15)2/h5-7,9-10,16-17H,4,8,11-12H2,1-3H3,(H,21,27)(H,22,26)/t16-,17-/m0/s1
• InChIKey: ZATNQLDAUSFJDP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: N-{(3S,5S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.890476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2167794
• LogD (pH = 7.4): -0.48123622
• Log P: -0.4560795
• 摩尔折射率: 113.8668 cm^3
• 极化性: 38.947216 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -0.91
• LOG S: -2.43
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6