N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 530976
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-22(20-18-8-3-9-19(18)25-26-20)24-13-16-7-4-11-23-21(16)27-12-10-15-5-1-2-6-17(15)14-27/h1-2,4-7,11H,3,8-10,12-14H2,(H,24,28)(H,25,26)
• InChIKey: WCMALQFJZYPIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.021863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.820878
• LogD (pH = 7.4): 3.4613013
• Log P: 3.4830394
• 摩尔折射率: 111.3812 cm^3
• 极化性: 40.598904 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4