N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 391108
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCOCC2)C2CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c1-2-22-10-14(9-19-22)18(23)20-17-12-21(11-16(17)13-3-4-13)15-5-7-24-8-6-15/h9-10,13,15-17H,2-8,11-12H2,1H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: HANCSEDKUQSMFO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1-ethylpyrazole-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.506928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8267
• LogD (pH = 7.4): -1.4154508
• Log P: 0.5074481
• 摩尔折射率: 104.5101 cm^3
• 极化性: 35.72258 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5