5-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 635452
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc([nH]n2)N)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1n[nH]c(c1)N)CC
• InChI: InChI=1S/C18H30N6O3/c1-3-23(4-2)18(26)15-9-12(11-24(15)13-5-7-27-8-6-13)20-17(25)14-10-16(19)22-21-14/h10,12-13,15H,3-9,11H2,1-2H3,(H,20,25)(H3,19,21,22)/t12-,15-/m0/s1
• InChIKey: XRCPKBUHBXHYQG-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768412
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1460738
• LogD (pH = 7.4): -1.4622221
• Log P: -1.030041
• 摩尔折射率: 103.3061 cm^3
• 极化性: 38.92974 Å^3
• 极化表面积: 116.58 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: 3
• Log P: -0.09
• LOG S: -3.19
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 6