N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 403416
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3n(ccn3)C)C2)C(=O)NCC)c(nn(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1C)NC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C18H27N7O2/c1-5-19-18(27)15-8-13(9-25(15)11-16-20-6-7-23(16)3)21-17(26)14-10-24(4)22-12(14)2/h6-7,10,13,15H,5,8-9,11H2,1-4H3,(H,19,27)(H,21,26)/t13-,15-/m0/s1
• InChIKey: JISGVJFOVGQQDC-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6497911
• LogD (pH = 7.4): -1.0796635
• Log P: -1.0600346
• 摩尔折射率: 113.2022 cm^3
• 极化性: 38.455204 Å^3
• 极化表面积: 97.08 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: -0.95
• LOG S: -2.42
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 6