1-ethyl-3-(propan-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 632547
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCN1CCCc2c1cccc2)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-4-25-20(15-18(23-25)16(2)3)21(26)22-12-8-14-24-13-7-10-17-9-5-6-11-19(17)24/h5-6,9,11,15-16H,4,7-8,10,12-14H2,1-3H3,(H,22,26)
• InChIKey: VAISNYOVSYGFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2899318
• LogD (pH = 7.4): 3.576106
• Log P: 3.5813053
• 摩尔折射率: 118.6491 cm^3
• 极化性: 39.999523 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7