3-(propan-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 595241
• 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)C(C)C)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-15(2)19-12-20(26-25-19)22(28)24-13-17-8-5-10-23-21(17)27-11-9-16-6-3-4-7-18(16)14-27/h3-8,10,12,15H,9,11,13-14H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: JVHBTKNCGGXEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.747199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9580173
• LogD (pH = 7.4): 3.5966642
• Log P: 3.6203034
• 摩尔折射率: 112.5109 cm^3
• 极化性: 41.4011 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.03
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5