N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 718492
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H21N5O/c26-20(18-14-17(23-24-18)15-6-10-21-11-7-15)22-9-3-12-25-13-8-16-4-1-2-5-19(16)25/h1-2,4-7,10-11,14H,3,8-9,12-13H2,(H,22,26)(H,23,24)
• InChIKey: KCMBDVBKPLVCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0301006
• LogD (pH = 7.4): 2.0910335
• Log P: 2.0967636
• 摩尔折射率: 102.8979 cm^3
• 极化性: 39.170692 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: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6