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

• ChemBase编号: 517490
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCC=C(C)C)n(ncc1Cl)C
• Canonical SMILES: CC(=CCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C18H27ClN4O/c1-12(2)5-4-8-23-10-14(13-6-7-13)16(11-23)21-18(24)17-15(19)9-20-22(17)3/h5,9,13-14,16H,4,6-8,10-11H2,1-3H3,(H,21,24)/t14-,16+/m1/s1
• InChIKey: BGCQKYQGJOCYJM-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.419447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90233874
• LogD (pH = 7.4): 0.61961985
• Log P: 2.3634071
• 摩尔折射率: 109.8415 cm^3
• 极化性: 37.428368 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6