(2S,4R)-N,N-diethyl-4-propanamido-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 782450
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)CC
• InChI: InChI=1S/C19H31N5O3/c1-5-9-15-14(11-20-22-15)18(26)24-12-13(21-17(25)6-2)10-16(24)19(27)23(7-3)8-4/h11,13,16H,5-10,12H2,1-4H3,(H,20,22)(H,21,25)/t13-,16+/m1/s1
• InChIKey: NKXXJRRJCPEUCD-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-propanamido-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-propanamido-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-(propionylamino)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.391985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5663131
• LogD (pH = 7.4): 0.5664167
• Log P: 0.56646246
• 摩尔折射率: 103.9664 cm^3
• 极化性: 39.25719 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.1
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 8