N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 774937
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cc([nH]n1)COc1ccccc1)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-13(2)23-10-17(18(11-23)25-3)20-19(24)16-9-14(21-22-16)12-26-15-7-5-4-6-8-15/h4-9,13,17-18H,10-12H2,1-3H3,(H,20,24)(H,21,22)/t17-,18-/m0/s1
• InChIKey: FQCHXPWEBPJZSZ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44103673
• LogD (pH = 7.4): 1.3043569
• Log P: 1.6491557
• 摩尔折射率: 99.9032 cm^3
• 极化性: 38.321 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7