2-[1-methyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 450337
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCC1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-24-20-9-8-18(25-11-4-5-12-25)14-19(20)21(23-24)22(27)26-13-10-16-6-2-3-7-17(16)15-26/h2-3,6-7,18H,4-5,8-15H2,1H3
• InChIKey: GREPICMPSBYUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-methyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-methyl-5-(1-pyrrolidinyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2890197
• LogD (pH = 7.4): 1.3889505
• Log P: 2.7934835
• 摩尔折射率: 119.8344 cm^3
• 极化性: 40.767708 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2