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

• ChemBase编号: 460324
• 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)c1ncccc1)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H21N5O/c26-20(18-14-17(23-24-18)16-8-3-4-10-21-16)22-11-13-25-12-5-7-15-6-1-2-9-19(15)25/h1-4,6,8-10,14H,5,7,11-13H2,(H,22,26)(H,23,24)
• InChIKey: YYUFXNRSWOBZTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.47
• LOG S: -2.99
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 102.2615 cm^3
• 极化性: 39.18002 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.8578415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.820233
• LogD (pH = 7.4): 2.852095
• Log P: 2.8672228