1-(2-methoxyphenyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 698265
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(ncc(c1)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H24N4O3/c1-25-18-7-3-2-6-16(18)23-11-14(10-20-23)19(24)21-15-12-26-13-17(15)22-8-4-5-9-22/h2-3,6-7,10-11,15,17H,4-5,8-9,12-13H2,1H3,(H,21,24)/t15-,17-/m0/s1
• InChIKey: KXVNNPXLUGDCKC-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.361131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9061955
• LogD (pH = 7.4): 0.80664897
• Log P: 1.3011851
• 摩尔折射率: 98.833 cm^3
• 极化性: 38.263718 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.17
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5