1-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 507688
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H21N5O/c1-21-10-11-23-18(21)16(12-20-23)17(24)19-7-9-22-8-6-14-4-2-3-5-15(14)13-22/h2-5,10-12H,6-9,13H2,1H3,(H,19,24)
• InChIKey: ZJSNVKKQDOFBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.240532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09133331
• LogD (pH = 7.4): 1.5632864
• Log P: 1.9426643
• 摩尔折射率: 104.5677 cm^3
• 极化性: 35.10411 Å^3
• 极化表面积: 54.57 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: 1
• Log P: 2.14
• LOG S: -3.38
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 4