N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 673511
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)C/C(=C/C)/C)n(ncc1)C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccnn1C)\C
• InChI: InChI=1S/C17H26N4O/c1-4-12(2)9-21-10-14(13-5-6-13)15(11-21)19-17(22)16-7-8-18-20(16)3/h4,7-8,13-15H,5-6,9-11H2,1-3H3,(H,19,22)/b12-4+/t14-,15+/m1/s1
• InChIKey: CJLDDHLJVLAKAO-GTVPHOATSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.529382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5221398
• LogD (pH = 7.4): 0.19600591
• Log P: 1.4707012
• 摩尔折射率: 100.2817 cm^3
• 极化性: 33.662987 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5