5-amino-N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 750084
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(cc([nH]n1)N)C(=O)N[C@@H]1C[C@H](N(Cc2occc2)C1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccco1)NC(=O)c1n[nH]c(c1)N)CC
• InChI: InChI=1S/C18H26N6O3/c1-3-23(4-2)18(26)15-8-12(10-24(15)11-13-6-5-7-27-13)20-17(25)14-9-16(19)22-21-14/h5-7,9,12,15H,3-4,8,10-11H2,1-2H3,(H,20,25)(H3,19,21,22)/t12-,15+/m1/s1
• InChIKey: ZVZBHUNPOOVVDS-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[(3R,5S)-5-(diethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: (4R)-4-{[(5-amino-1H-pyrazol-3-yl)carbonyl]amino}-N,N-diethyl-1-(2-furylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.768113
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1422898
• LogD (pH = 7.4): -0.24806853
• Log P: -0.20650728
• 摩尔折射率: 101.8341 cm^3
• 极化性: 38.058666 Å^3
• 极化表面积: 120.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.2
• LOG S: -2.21
• 极化表面积: 120.49 Å^2
• 可自由旋转的化学键: 7