N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 794687
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CC=C(C)C)C(=O)NCC)c(nn(c1C)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H31N5O2/c1-7-20-18(25)16-10-15(11-24(16)9-8-12(2)3)21-19(26)17-13(4)22-23(6)14(17)5/h8,15-16H,7,9-11H2,1-6H3,(H,20,25)(H,21,26)/t15-,16-/m0/s1
• InChIKey: ZJQXQXCIZUGMIO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide
• 别名: (4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-{[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.925129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5692435
• LogD (pH = 7.4): 0.528614
• Log P: 0.5979272
• 摩尔折射率: 115.679 cm^3
• 极化性: 39.13517 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.81
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6