N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 848132
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-16-4-2-3-5-19(16)18-8-12-27(15-18)13-11-24-22(28)21-14-20(25-26-21)17-6-9-23-10-7-17/h2-7,9-10,14,18H,8,11-13,15H2,1H3,(H,24,28)(H,25,26)
• InChIKey: OCGKQFICRHCSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.383812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27229282
• LogD (pH = 7.4): 1.4972963
• Log P: 2.2717626
• 摩尔折射率: 111.3732 cm^3
• 极化性: 43.175304 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.84
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6