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

• ChemBase编号: 585745
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H22N4O/c1-22-11-13-6-3-2-5-12(13)9-14(22)10-19-18(23)17-15-7-4-8-16(15)20-21-17/h2-3,5-6,14H,4,7-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: NCQUGHSRKHQAJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.041576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51726997
• LogD (pH = 7.4): 2.0811594
• Log P: 2.352149
• 摩尔折射率: 91.8727 cm^3
• 极化性: 34.210865 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.53
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3